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

C52H38Cl2N4O7 — CID 87206215

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3ccc4ccccc4c3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C52H38Cl2N4O7/c53-42-20-9-32(21-43(42)54)29-64-41-18-16-36(17-19-41)48-50(60)56-44-24-39-25-46(58(28-40(39)26-47(44)65-48)51(61)38-15-14-33-3-1-2-4-37(33)23-38)49(59)57-45(52(62)63)22-30-5-10-34(11-6-30)35-12-7-31(27-55)8-13-35/h1-21,23-24,26,45-46,48H,22,25,28-29H2,(H,56,60)(H,57,59)(H,62,63)/t45-,46?,48-/m0/s1
InChIKeyOIYQTTFWQVXKBS-WXTIYTFQSA-N
MW901.80 g/mol
LogP9.72
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 87206215) 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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID87206215
Molecular FormulaC52H38Cl2N4O7
Molecular Weight901.80 g/mol
Exact Mass900.21
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)c3ccc4ccccc4c3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C52H38Cl2N4O7/c53-42-20-9-32(21-43(42)54)29-64-41-18-16-36(17-19-41)48-50(60)56-44-24-39-25-46(58(28-40(39)26-47(44)65-48)51(61)38-15-14-33-3-1-2-4-37(33)23-38)49(59)57-45(52(62)63)22-30-5-10-34(11-6-30)35-12-7-31(27-55)8-13-35/h1-21,23-24,26,45-46,48H,22,25,28-29H2,(H,56,60)(H,57,59)(H,62,63)/t45-,46?,48-/m0/s1
InChIKeyOIYQTTFWQVXKBS-WXTIYTFQSA-N
XLogP9.72
TPSA158.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.80
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 87206215) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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)c3ccc4ccccc4c3)O[C@@H](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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is OIYQTTFWQVXKBS-WXTIYTFQSA-N. The full InChI is InChI=1S/C52H38Cl2N4O7/c53-42-20-9-32(21-43(42)54)29-64-41-18-16-36(17-19-41)48-50(60)56-44-24-39-25-46(58(28-40(39)26-47(44)65-48)51(61)38-15-14-33-3-1-2-4-37(33)23-38)49(59)57-45(52(62)63)22-30-5-10-34(11-6-30)35-12-7-31(27-55)8-13-35/h1-21,23-24,26,45-46,48H,22,25,28-29H2,(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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87206215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).