(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C46H35Cl2N5O8 — CID 59337424

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 59337424) has the molecular formula C46H35Cl2N5O8 and a molecular weight of 856.72 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• PubChem CID: 59337424
• Molecular Formula: C46H35Cl2N5O8
• Molecular Weight: 856.72 g/mol
• Exact Mass: 855.19
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)NC(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)no1
• InChI: InChI=1S/C46H35Cl2N5O8/c1-25-16-38(52-61-25)45(56)53-23-33-21-41-37(50-44(55)42(60-41)31-11-13-34(14-12-31)59-24-28-6-15-35(47)36(48)17-28)19-32(33)20-40(53)43(54)51-39(46(57)58)18-26-2-7-29(8-3-26)30-9-4-27(22-49)5-10-30/h2-17,19,21,39-40,42H,18,20,23-24H2,1H3,(H,50,55)(H,51,54)(H,57,58)/t39-,40-,42?/m0/s1
• InChIKey: FSGBEEDIIPVHJX-VXIKFUEYSA-N
• XLogP: 7.86
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.72
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 59337424) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is Cc1cc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)NC(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)no1.

What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The InChIKey is FSGBEEDIIPVHJX-VXIKFUEYSA-N. The full InChI is InChI=1S/C46H35Cl2N5O8/c1-25-16-38(52-61-25)45(56)53-23-33-21-41-37(50-44(55)42(60-41)31-11-13-34(14-12-31)59-24-28-6-15-35(47)36(48)17-28)19-32(33)20-40(53)43(54)51-39(46(57)58)18-26-2-7-29(8-3-26)30-9-4-27(22-49)5-10-30/h2-17,19,21,39-40,42H,18,20,23-24H2,1H3,(H,50,55)(H,51,54)(H,57,58)/t39-,40-,42?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 856.72 g/mol, XLogP of 7.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59337424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).