3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C50H44Cl3N3O6 — CID 66923068

IUPAC3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H44Cl3N3O6/c1-3-43(34-7-5-4-6-8-34)56-28-37-27-46-44(55(2)49(58)47(62-46)35-16-20-39(21-17-35)61-29-31-11-22-40(52)41(53)23-31)25-36(37)26-45(56)48(57)54-42(50(59)60)24-30-9-12-32(13-10-30)33-14-18-38(51)19-15-33/h4-23,25,27,42-43,45,47H,3,24,26,28-29H2,1-2H3,(H,54,57)(H,59,60)/t42?,43-,45-,47+/m0/s1
InChIKeyHEICYALXYHGOHN-LSZKGGLISA-N
MW889.28 g/mol
LogP10.68
Rot. Bonds13

About 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 66923068) has the molecular formula C50H44Cl3N3O6 and a molecular weight of 889.28 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID66923068
Molecular FormulaC50H44Cl3N3O6
Molecular Weight889.28 g/mol
Exact Mass887.23
IUPAC Name3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C50H44Cl3N3O6/c1-3-43(34-7-5-4-6-8-34)56-28-37-27-46-44(55(2)49(58)47(62-46)35-16-20-39(21-17-35)61-29-31-11-22-40(52)41(53)23-31)25-36(37)26-45(56)48(57)54-42(50(59)60)24-30-9-12-32(13-10-30)33-14-18-38(51)19-15-33/h4-23,25,27,42-43,45,47H,3,24,26,28-29H2,1-2H3,(H,54,57)(H,59,60)/t42?,43-,45-,47+/m0/s1
InChIKeyHEICYALXYHGOHN-LSZKGGLISA-N
XLogP10.68
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.28
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-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 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 66923068) is 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is HEICYALXYHGOHN-LSZKGGLISA-N. The full InChI is InChI=1S/C50H44Cl3N3O6/c1-3-43(34-7-5-4-6-8-34)56-28-37-27-46-44(55(2)49(58)47(62-46)35-16-20-39(21-17-35)61-29-31-11-22-40(52)41(53)23-31)25-36(37)26-45(56)48(57)54-42(50(59)60)24-30-9-12-32(13-10-30)33-14-18-38(51)19-15-33/h4-23,25,27,42-43,45,47H,3,24,26,28-29H2,1-2H3,(H,54,57)(H,59,60)/t42?,43-,45-,47+/m0/s1.
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 889.28 g/mol, XLogP of 10.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66923068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).