9574101
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12
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21
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36
2
1
17
6
20
22
41
1
1
10
-1
5
34
32
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2
1
1
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255
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8
8.4909
3.5
3.5
7.6248
6.5
5.5
7.6248
9.3569
7.6248
7
6.5
6.5
8
7
8.5
6.7588
8
5.5341
5.7929
7
7.6248
5
4
8.4909
8.4909
9.3569
7.6248
2.5
9.3569
7.6248
8.4909
2
8.4909
6.38
6.19
6.025
6.025
8.5826
7.8923
7.2507
6.4174
7.1077
8.975
8.975
7.8923
8.5826
4.9352
5.3736
5.9534
5.194
5.19
4.8923
5.5826
7.0879
8.7029
9.1014
9.8938
7.0879
2.6077
1.9174
9.8938
7.0879
1.4631
1.69
2.5369
9.3569
9.8938
7.0879
-3.0889
-1.257
-5.687
-3.955
6.243
-2.2229
-3.955
0.243
5.243
5.243
-4.821
-3.955
-5.687
-4.821
-6.553
-5.687
-1.257
-6.553
-1.9641
-0.9982
-3.0889
-0.757
-4.821
-4.821
0.743
1.743
2.243
2.243
-5.687
3.243
3.243
3.743
-6.553
4.743
-4.821
-3.418
-5.2885
-6.0855
-4.6089
-4.2104
-1.6344
-6.7651
-7.1636
-6.0855
-5.2885
-7.1636
-6.7651
-1.8036
-2.563
-0.3993
-0.8377
-3.418
-5.4316
-5.033
0.553
0.1604
0.8507
1.933
1.933
-5.0764
-5.475
3.553
3.553
-6.243
-7.09
-6.863
5.863
4.933
6.553
5
5
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
731
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07BB800000000000000000000000000580000000000306000000000000000010000001E00140800000D28E19806330883D00400A80223F23800820000200000088881A804980A60B28091319720086096009888071C88808E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[(1R)-2-[(2S)-2-[[[4-[(Z)-amino(hydroxyimino)methyl]phenyl]methylamino]-oxomethyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxidanylidene-ethyl]amino]ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[(1R)-2-[(2S)-2-[[4-[(Z)-aminocarbohydroximoyl]benzyl]carbamoyl]azetidin-1-yl]-1-cyclohexyl-2-keto-ethyl]amino]acetic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.263819
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H35N5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.5652
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.263819
34
2
2
0
1
1
0
0
1
6