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

C47H40Cl2N4O6 — CID 59337464

IUPAC(2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccn3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C47H40Cl2N4O6/c1-28-5-10-31(11-6-28)32-12-7-29(8-13-32)21-41(47(56)57)52-45(54)42-23-34-22-40-43(24-35(34)25-53(42)26-36-4-2-3-19-50-36)59-44(46(55)51-40)33-14-16-37(17-15-33)58-27-30-9-18-38(48)39(49)20-30/h2-20,22,24,41-42,44H,21,23,25-27H2,1H3,(H,51,55)(H,52,54)(H,56,57)/t41-,42-,44?/m0/s1
InChIKeyKOKVGGCITQETON-ZKCOFTMWSA-N
MW827.77 g/mol
LogP8.75
Rot. Bonds12

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

(2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid (PubChem CID 59337464) has the molecular formula C47H40Cl2N4O6 and a molecular weight of 827.77 g/mol. Its IUPAC name is (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
PubChem CID59337464
Molecular FormulaC47H40Cl2N4O6
Molecular Weight827.77 g/mol
Exact Mass826.23
IUPAC Name(2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccn3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C47H40Cl2N4O6/c1-28-5-10-31(11-6-28)32-12-7-29(8-13-32)21-41(47(56)57)52-45(54)42-23-34-22-40-43(24-35(34)25-53(42)26-36-4-2-3-19-50-36)59-44(46(55)51-40)33-14-16-37(17-15-33)58-27-30-9-18-38(48)39(49)20-30/h2-20,22,24,41-42,44H,21,23,25-27H2,1H3,(H,51,55)(H,52,54)(H,56,57)/t41-,42-,44?/m0/s1
InChIKeyKOKVGGCITQETON-ZKCOFTMWSA-N
XLogP8.75
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.77
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid (CID 59337464) is (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid is Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccn3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The InChIKey is KOKVGGCITQETON-ZKCOFTMWSA-N. The full InChI is InChI=1S/C47H40Cl2N4O6/c1-28-5-10-31(11-6-28)32-12-7-29(8-13-32)21-41(47(56)57)52-45(54)42-23-34-22-40-43(24-35(34)25-53(42)26-36-4-2-3-19-50-36)59-44(46(55)51-40)33-14-16-37(17-15-33)58-27-30-9-18-38(48)39(49)20-30/h2-20,22,24,41-42,44H,21,23,25-27H2,1H3,(H,51,55)(H,52,54)(H,56,57)/t41-,42-,44?/m0/s1.
What are the key properties of (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
(2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid has a molecular weight of 827.77 g/mol, XLogP of 8.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(pyridin-2-ylmethyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 59337464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).