(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid

C47H42Cl2N4O6 — CID 66923135

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid
SMILESCN1C(=O)[C@H](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(C1CCCC1)C3
InChIInChI=1S/C47H42Cl2N4O6/c1-52-41-22-34-23-42(45(54)51-40(47(56)57)21-28-6-11-31(12-7-28)32-13-8-29(25-50)9-14-32)53(36-4-2-3-5-36)26-35(34)24-43(41)59-44(46(52)55)33-15-17-37(18-16-33)58-27-30-10-19-38(48)39(49)20-30/h6-20,22,24,36,40,42,44H,2-5,21,23,26-27H2,1H3,(H,51,54)(H,56,57)/t40-,42?,44-/m0/s1
InChIKeyNOINZHWZSLBLIX-SJFOEYAOSA-N
MW829.78 g/mol
LogP8.69
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid (PubChem CID 66923135) has the molecular formula C47H42Cl2N4O6 and a molecular weight of 829.78 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid
PubChem CID66923135
Molecular FormulaC47H42Cl2N4O6
Molecular Weight829.78 g/mol
Exact Mass828.25
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid
SMILESCN1C(=O)[C@H](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(C1CCCC1)C3
InChIInChI=1S/C47H42Cl2N4O6/c1-52-41-22-34-23-42(45(54)51-40(47(56)57)21-28-6-11-31(12-7-28)32-13-8-29(25-50)9-14-32)53(36-4-2-3-5-36)26-35(34)24-43(41)59-44(46(52)55)33-15-17-37(18-16-33)58-27-30-10-19-38(48)39(49)20-30/h6-20,22,24,36,40,42,44H,2-5,21,23,26-27H2,1H3,(H,51,54)(H,56,57)/t40-,42?,44-/m0/s1
InChIKeyNOINZHWZSLBLIX-SJFOEYAOSA-N
XLogP8.69
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.78
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]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)-7-cyclopentyl-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]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid (CID 66923135) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid is CN1C(=O)[C@H](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(C1CCCC1)C3.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid?
The InChIKey is NOINZHWZSLBLIX-SJFOEYAOSA-N. The full InChI is InChI=1S/C47H42Cl2N4O6/c1-52-41-22-34-23-42(45(54)51-40(47(56)57)21-28-6-11-31(12-7-28)32-13-8-29(25-50)9-14-32)53(36-4-2-3-5-36)26-35(34)24-43(41)59-44(46(52)55)33-15-17-37(18-16-33)58-27-30-10-19-38(48)39(49)20-30/h6-20,22,24,36,40,42,44H,2-5,21,23,26-27H2,1H3,(H,51,54)(H,56,57)/t40-,42?,44-/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid?
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-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]propanoic acid has a molecular weight of 829.78 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 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)-7-cyclopentyl-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]propanoic acid is sourced from PubChem (CID 66923135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).