2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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

C48H37ClN4O7 — CID 66922837

About 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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 66922837) has the molecular formula C48H37ClN4O7 and a molecular weight of 817.30 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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: 66922837
• Molecular Formula: C48H37ClN4O7
• Molecular Weight: 817.30 g/mol
• Exact Mass: 816.24
• IUPAC Name: 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCc4cccc(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C48H37ClN4O7/c49-38-8-4-5-31(21-38)28-59-39-19-17-34(18-20-39)44-46(55)51-40-23-36-24-42(53(27-37(36)25-43(40)60-44)47(56)35-6-2-1-3-7-35)45(54)52-41(48(57)58)22-29-9-13-32(14-10-29)33-15-11-30(26-50)12-16-33/h1-21,23,25,41-42,44H,22,24,27-28H2,(H,51,55)(H,52,54)(H,57,58)/t41?,42-,44-/m0/s1
• InChIKey: XBULYOFWSBMYQI-OBFNVGKSSA-N
• XLogP: 7.91
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.30
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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 66922837) is 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCc4cccc(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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 XBULYOFWSBMYQI-OBFNVGKSSA-N. The full InChI is InChI=1S/C48H37ClN4O7/c49-38-8-4-5-31(21-38)28-59-39-19-17-34(18-20-39)44-46(55)51-40-23-36-24-42(53(27-37(36)25-43(40)60-44)47(56)35-6-2-1-3-7-35)45(54)52-41(48(57)58)22-29-9-13-32(14-10-29)33-15-11-30(26-50)12-16-33/h1-21,23,25,41-42,44H,22,24,27-28H2,(H,51,55)(H,52,54)(H,57,58)/t41?,42-,44-/m0/s1.

What are the key properties of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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-benzoyl-3-[4-[(3-chlorophenyl)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 817.30 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)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 66922837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).