8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate

C62H72Cl2N6O10 — CID 91374832

IUPAC8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate
SMILESCCCCc1cccc([C@@H](N)CC(=O)OCC)c1.CCCCc1cccc([C@H](CC(=O)OCC)NC(=O)Nc2c(O)c3c(n(Cc4ccccc4Cl)c2=O)CCC3)c1.O=c1[nH]c2c(=O)n(Cc3ccccc3Cl)c3c(c2o1)CCC3
InChIInChI=1S/C31H36ClN3O5.C16H13ClN2O3.C15H23NO2/c1-3-5-10-20-11-8-13-21(17-20)25(18-27(36)40-4-2)33-31(39)34-28-29(37)23-14-9-16-26(23)35(30(28)38)19-22-12-6-7-15-24(22)32;17-11-6-2-1-4-9(11)8-19-12-7-3-5-10(12)14-13(15(19)20)18-16(21)22-14;1-3-5-7-12-8-6-9-13(10-12)14(16)11-15(17)18-4-2/h6-8,11-13,15,17,25,37H,3-5,9-10,14,16,18-19H2,1-2H3,(H2,33,34,39);1-2,4,6H,3,5,7-8H2,(H,18,21);6,8-10,14H,3-5,7,11,16H2,1-2H3/t25-;;14-/m0.0/s1
InChIKeyAGFMWPFDFRVVNZ-YYNQNFECSA-N
MW1132.20 g/mol
LogP11.36
Rot. Bonds20

About 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate

8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate (PubChem CID 91374832) has the molecular formula C62H72Cl2N6O10 and a molecular weight of 1132.20 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate
PubChem CID91374832
Molecular FormulaC62H72Cl2N6O10
Molecular Weight1132.20 g/mol
Exact Mass1130.47
IUPAC Name8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate
SMILESCCCCc1cccc([C@@H](N)CC(=O)OCC)c1.CCCCc1cccc([C@H](CC(=O)OCC)NC(=O)Nc2c(O)c3c(n(Cc4ccccc4Cl)c2=O)CCC3)c1.O=c1[nH]c2c(=O)n(Cc3ccccc3Cl)c3c(c2o1)CCC3
InChIInChI=1S/C31H36ClN3O5.C16H13ClN2O3.C15H23NO2/c1-3-5-10-20-11-8-13-21(17-20)25(18-27(36)40-4-2)33-31(39)34-28-29(37)23-14-9-16-26(23)35(30(28)38)19-22-12-6-7-15-24(22)32;17-11-6-2-1-4-9(11)8-19-12-7-3-5-10(12)14-13(15(19)20)18-16(21)22-14;1-3-5-7-12-8-6-9-13(10-12)14(16)11-15(17)18-4-2/h6-8,11-13,15,17,25,37H,3-5,9-10,14,16,18-19H2,1-2H3,(H2,33,34,39);1-2,4,6H,3,5,7-8H2,(H,18,21);6,8-10,14H,3-5,7,11,16H2,1-2H3/t25-;;14-/m0.0/s1
InChIKeyAGFMWPFDFRVVNZ-YYNQNFECSA-N
XLogP11.36
TPSA229.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.20
LogP ≤ 511.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate with MolForge

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768894
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768372
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 175492585
3-[3-[(2-chlorophenyl)methyl]phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135367350
ethyl (3S)-3-(3-benzylphenyl)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 138506597
ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935845
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-ethylphenyl)propanoic acid
CID 66768882
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
CID 54710567
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
CID 66768040
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768101
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 57132629
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
CID 54703631

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate (CID 91374832) is 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate is CCCCc1cccc([C@@H](N)CC(=O)OCC)c1.CCCCc1cccc([C@H](CC(=O)OCC)NC(=O)Nc2c(O)c3c(n(Cc4ccccc4Cl)c2=O)CCC3)c1.O=c1[nH]c2c(=O)n(Cc3ccccc3Cl)c3c(c2o1)CCC3.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate?
The InChIKey is AGFMWPFDFRVVNZ-YYNQNFECSA-N. The full InChI is InChI=1S/C31H36ClN3O5.C16H13ClN2O3.C15H23NO2/c1-3-5-10-20-11-8-13-21(17-20)25(18-27(36)40-4-2)33-31(39)34-28-29(37)23-14-9-16-26(23)35(30(28)38)19-22-12-6-7-15-24(22)32;17-11-6-2-1-4-9(11)8-19-12-7-3-5-10(12)14-13(15(19)20)18-16(21)22-14;1-3-5-7-12-8-6-9-13(10-12)14(16)11-15(17)18-4-2/h6-8,11-13,15,17,25,37H,3-5,9-10,14,16,18-19H2,1-2H3,(H2,33,34,39);1-2,4,6H,3,5,7-8H2,(H,18,21);6,8-10,14H,3-5,7,11,16H2,1-2H3/t25-;;14-/m0.0/s1.
What are the key properties of 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate?
8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate has a molecular weight of 1132.20 g/mol, XLogP of 11.36, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-3-oxa-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-4,7-dione;ethyl (3S)-3-amino-3-(3-butylphenyl)propanoate;ethyl (3S)-3-(3-butylphenyl)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 91374832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).