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

C43H36Cl2N4O6 — CID 59337451

IUPACmethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C
InChIInChI=1S/C43H36Cl2N4O6/c1-49-38-20-31-19-36(41(50)48-37(43(52)53-2)18-25-3-8-28(9-4-25)29-10-5-26(22-46)6-11-29)47-23-32(31)21-39(38)55-40(42(49)51)30-12-14-33(15-13-30)54-24-27-7-16-34(44)35(45)17-27/h3-17,20-21,36-37,40,47H,18-19,23-24H2,1-2H3,(H,48,50)/t36-,37-,40?/m0/s1
InChIKeyQEADFMDCECLBCY-LFOSQWHESA-N
MW775.69 g/mol
LogP7.12
Rot. Bonds10

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

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (PubChem CID 59337451) has the molecular formula C43H36Cl2N4O6 and a molecular weight of 775.69 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
PubChem CID59337451
Molecular FormulaC43H36Cl2N4O6
Molecular Weight775.69 g/mol
Exact Mass774.20
IUPAC Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C
InChIInChI=1S/C43H36Cl2N4O6/c1-49-38-20-31-19-36(41(50)48-37(43(52)53-2)18-25-3-8-28(9-4-25)29-10-5-26(22-46)6-11-29)47-23-32(31)21-39(38)55-40(42(49)51)30-12-14-33(15-13-30)54-24-27-7-16-34(44)35(45)17-27/h3-17,20-21,36-37,40,47H,18-19,23-24H2,1-2H3,(H,48,50)/t36-,37-,40?/m0/s1
InChIKeyQEADFMDCECLBCY-LFOSQWHESA-N
XLogP7.12
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.69
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (CID 59337451) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C.
What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The InChIKey is QEADFMDCECLBCY-LFOSQWHESA-N. The full InChI is InChI=1S/C43H36Cl2N4O6/c1-49-38-20-31-19-36(41(50)48-37(43(52)53-2)18-25-3-8-28(9-4-25)29-10-5-26(22-46)6-11-29)47-23-32(31)21-39(38)55-40(42(49)51)30-12-14-33(15-13-30)54-24-27-7-16-34(44)35(45)17-27/h3-17,20-21,36-37,40,47H,18-19,23-24H2,1-2H3,(H,48,50)/t36-,37-,40?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate has a molecular weight of 775.69 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-6,7,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 59337451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).