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

C47H40Cl2N4O9 — CID 66923141

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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)OC3CCC(O)C3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C47H40Cl2N4O9/c48-37-16-5-28(17-38(37)49)25-60-35-13-10-31(11-14-35)43-45(56)51-39-19-32-20-41(53(24-33(32)21-42(39)62-43)47(59)61-36-15-12-34(54)22-36)44(55)52-40(46(57)58)18-26-1-6-29(7-2-26)30-8-3-27(23-50)4-9-30/h1-11,13-14,16-17,19,21,34,36,40-41,43,54H,12,15,18,20,22,24-25H2,(H,51,56)(H,52,55)(H,57,58)/t34?,36?,40-,41?,43?/m0/s1
InChIKeyQXWYRSCWHUENEG-LMHYZDKSSA-N
MW875.76 g/mol
LogP7.77
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 66923141) has the molecular formula C47H40Cl2N4O9 and a molecular weight of 875.76 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID66923141
Molecular FormulaC47H40Cl2N4O9
Molecular Weight875.76 g/mol
Exact Mass874.22
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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)OC3CCC(O)C3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C47H40Cl2N4O9/c48-37-16-5-28(17-38(37)49)25-60-35-13-10-31(11-14-35)43-45(56)51-39-19-32-20-41(53(24-33(32)21-42(39)62-43)47(59)61-36-15-12-34(54)22-36)44(55)52-40(46(57)58)18-26-1-6-29(7-2-26)30-8-3-27(23-50)4-9-30/h1-11,13-14,16-17,19,21,34,36,40-41,43,54H,12,15,18,20,22,24-25H2,(H,51,56)(H,52,55)(H,57,58)/t34?,36?,40-,41?,43?/m0/s1
InChIKeyQXWYRSCWHUENEG-LMHYZDKSSA-N
XLogP7.77
TPSA187.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.76
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[(3S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 66923198
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66922955
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66922958
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 59337512
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 59337424
3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 87206197
(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
(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
2-[[(3S,8S)-7-[(2-chlorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 66922741
2-[[(3S,8S)-7-benzoyl-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 66922837
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923126
2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid
CID 66922974

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 66923141) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-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)OC3CCC(O)C3)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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is QXWYRSCWHUENEG-LMHYZDKSSA-N. The full InChI is InChI=1S/C47H40Cl2N4O9/c48-37-16-5-28(17-38(37)49)25-60-35-13-10-31(11-14-35)43-45(56)51-39-19-32-20-41(53(24-33(32)21-42(39)62-43)47(59)61-36-15-12-34(54)22-36)44(55)52-40(46(57)58)18-26-1-6-29(7-2-26)30-8-3-27(23-50)4-9-30/h1-11,13-14,16-17,19,21,34,36,40-41,43,54H,12,15,18,20,22,24-25H2,(H,51,56)(H,52,55)(H,57,58)/t34?,36?,40-,41?,43?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 875.76 g/mol, XLogP of 7.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66923141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).