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

C50H40Cl2N4O8 — CID 66923173

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

(2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 66923173) has the molecular formula C50H40Cl2N4O8 and a molecular weight of 895.80 g/mol. Its IUPAC name is (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• PubChem CID: 66923173
• Molecular Formula: C50H40Cl2N4O8
• Molecular Weight: 895.80 g/mol
• Exact Mass: 894.22
• IUPAC Name: (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• SMILES: CN1C(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)CC(C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C(C(=O)O)c1ccccc1)C3
• InChI: InChI=1S/C50H40Cl2N4O8/c1-55-42-23-36-24-43(47(57)54-41(49(59)60)22-29-7-12-32(13-8-29)33-14-9-30(26-53)10-15-33)56(45(50(61)62)34-5-3-2-4-6-34)27-37(36)25-44(42)64-46(48(55)58)35-16-18-38(19-17-35)63-28-31-11-20-39(51)40(52)21-31/h2-21,23,25,41,43,45-46H,22,24,27-28H2,1H3,(H,54,57)(H,59,60)(H,61,62)/t41-,43?,45?,46?/m0/s1
• InChIKey: XNAOKIWXSQULEM-RMTSNBJLSA-N
• XLogP: 8.57
• TPSA: 169.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.80
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 66923173) is (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is CN1C(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)CC(C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C(C(=O)O)c1ccccc1)C3.

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

The InChIKey is XNAOKIWXSQULEM-RMTSNBJLSA-N. The full InChI is InChI=1S/C50H40Cl2N4O8/c1-55-42-23-36-24-43(47(57)54-41(49(59)60)22-29-7-12-32(13-8-29)33-14-9-30(26-53)10-15-33)56(45(50(61)62)34-5-3-2-4-6-34)27-37(36)25-44(42)64-46(48(55)58)35-16-18-38(19-17-35)63-28-31-11-20-39(51)40(52)21-31/h2-21,23,25,41,43,45-46H,22,24,27-28H2,1H3,(H,54,57)(H,59,60)(H,61,62)/t41-,43?,45?,46?/m0/s1.

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

(2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 895.80 g/mol, XLogP of 8.57, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 66923173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).