2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C48H37Cl3N4O6 — CID 66922741

About 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 66922741) has the molecular formula C48H37Cl3N4O6 and a molecular weight of 872.21 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• PubChem CID: 66922741
• Molecular Formula: C48H37Cl3N4O6
• Molecular Weight: 872.21 g/mol
• Exact Mass: 870.18
• IUPAC Name: 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(CC(NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccc3Cl)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C48H37Cl3N4O6/c49-38-4-2-1-3-34(38)25-55-26-36-23-44-41(53-47(57)45(61-44)33-14-16-37(17-15-33)60-27-30-9-18-39(50)40(51)19-30)21-35(36)22-43(55)46(56)54-42(48(58)59)20-28-5-10-31(11-6-28)32-12-7-29(24-52)8-13-32/h1-19,21,23,42-43,45H,20,22,25-27H2,(H,53,57)(H,54,56)(H,58,59)/t42?,43-,45-/m0/s1
• InChIKey: ZRLAMGNDDVCLCD-KYXDRMPKSA-N
• XLogP: 9.58
• TPSA: 140.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.21
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?

The IUPAC name of 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 66922741) is 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is N#Cc1ccc(-c2ccc(CC(NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccc3Cl)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?

The InChIKey is ZRLAMGNDDVCLCD-KYXDRMPKSA-N. The full InChI is InChI=1S/C48H37Cl3N4O6/c49-38-4-2-1-3-34(38)25-55-26-36-23-44-41(53-47(57)45(61-44)33-14-16-37(17-15-33)60-27-30-9-18-39(50)40(51)19-30)21-35(36)22-43(55)46(56)54-42(48(58)59)20-28-5-10-31(11-6-28)32-12-7-29(24-52)8-13-32/h1-19,21,23,42-43,45H,20,22,25-27H2,(H,53,57)(H,54,56)(H,58,59)/t42?,43-,45-/m0/s1.

What are the key properties of 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?

2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 872.21 g/mol, XLogP of 9.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 66922741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).