methyl (2S)-2-[[(3S)-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]propanoate

C48H42Cl2N4O6 — CID 66923147

IUPACmethyl (2S)-2-[[(3S)-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]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1Cc1ccccn1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C48H42Cl2N4O6/c1-29-6-11-32(12-7-29)33-13-8-30(9-14-33)22-42(48(57)58-2)53-46(55)43-24-35-23-41-44(25-36(35)26-54(43)27-37-5-3-4-20-51-37)60-45(47(56)52-41)34-15-17-38(18-16-34)59-28-31-10-19-39(49)40(50)21-31/h3-21,23,25,42-43,45H,22,24,26-28H2,1-2H3,(H,52,56)(H,53,55)/t42-,43?,45-/m0/s1
InChIKeyVEMIAOWFOFUFID-MESGABPPSA-N
MW841.79 g/mol
LogP8.84
Rot. Bonds12

About methyl (2S)-2-[[(3S)-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]propanoate

methyl (2S)-2-[[(3S)-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]propanoate (PubChem CID 66923147) has the molecular formula C48H42Cl2N4O6 and a molecular weight of 841.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-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]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-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]propanoate
PubChem CID66923147
Molecular FormulaC48H42Cl2N4O6
Molecular Weight841.79 g/mol
Exact Mass840.25
IUPAC Namemethyl (2S)-2-[[(3S)-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]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1Cc1ccccn1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C48H42Cl2N4O6/c1-29-6-11-32(12-7-29)33-13-8-30(9-14-33)22-42(48(57)58-2)53-46(55)43-24-35-23-41-44(25-36(35)26-54(43)27-37-5-3-4-20-51-37)60-45(47(56)52-41)34-15-17-38(18-16-34)59-28-31-10-19-39(49)40(50)21-31/h3-21,23,25,42-43,45H,22,24,26-28H2,1-2H3,(H,52,56)(H,53,55)/t42-,43?,45-/m0/s1
InChIKeyVEMIAOWFOFUFID-MESGABPPSA-N
XLogP8.84
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.79
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(3S)-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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-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]propanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-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]propanoate (CID 66923147) is methyl (2S)-2-[[(3S)-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]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-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]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-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]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1Cc1ccccn1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.
What is the InChIKey of methyl (2S)-2-[[(3S)-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]propanoate?
The InChIKey is VEMIAOWFOFUFID-MESGABPPSA-N. The full InChI is InChI=1S/C48H42Cl2N4O6/c1-29-6-11-32(12-7-29)33-13-8-30(9-14-33)22-42(48(57)58-2)53-46(55)43-24-35-23-41-44(25-36(35)26-54(43)27-37-5-3-4-20-51-37)60-45(47(56)52-41)34-15-17-38(18-16-34)59-28-31-10-19-39(49)40(50)21-31/h3-21,23,25,42-43,45H,22,24,26-28H2,1-2H3,(H,52,56)(H,53,55)/t42-,43?,45-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-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]propanoate?
methyl (2S)-2-[[(3S)-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]propanoate has a molecular weight of 841.79 g/mol, XLogP of 8.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-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]propanoate is sourced from PubChem (CID 66923147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).