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

C52H38Cl2N4O7 — CID 87206310

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 87206310) has the molecular formula C52H38Cl2N4O7 and a molecular weight of 901.80 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• PubChem CID: 87206310
• Molecular Formula: C52H38Cl2N4O7
• Molecular Weight: 901.80 g/mol
• Exact Mass: 900.21
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3cccc4ccccc34)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C52H38Cl2N4O7/c53-42-21-12-32(22-43(42)54)29-64-39-19-17-36(18-20-39)48-50(60)56-44-24-37-25-46(58(28-38(37)26-47(44)65-48)51(61)41-7-3-5-35-4-1-2-6-40(35)41)49(59)57-45(52(62)63)23-30-8-13-33(14-9-30)34-15-10-31(27-55)11-16-34/h1-22,24,26,45-46,48H,23,25,28-29H2,(H,56,60)(H,57,59)(H,62,63)/t45-,46?,48?/m0/s1
• InChIKey: PJSKBPBWNLYBIN-SBNDXNCGSA-N
• XLogP: 9.72
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.80
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 87206310) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3cccc4ccccc34)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.

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

The InChIKey is PJSKBPBWNLYBIN-SBNDXNCGSA-N. The full InChI is InChI=1S/C52H38Cl2N4O7/c53-42-21-12-32(22-43(42)54)29-64-39-19-17-36(18-20-39)48-50(60)56-44-24-37-25-46(58(28-38(37)26-47(44)65-48)51(61)41-7-3-5-35-4-1-2-6-40(35)41)49(59)57-45(52(62)63)23-30-8-13-33(14-9-30)34-15-10-31(27-55)11-16-34/h1-22,24,26,45-46,48H,23,25,28-29H2,(H,56,60)(H,57,59)(H,62,63)/t45-,46?,48?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-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-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 901.80 g/mol, XLogP of 9.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87206310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).