methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

C31H34N2O5 — CID 24901430

IUPACmethyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-21(2)19-26(29(35)32-25(28(34)31(37)38-3)20-22-13-7-4-8-14-22)33-30(36)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-27H,19-20H2,1-3H3,(H,32,35)(H,33,36)/t25?,26-/m0/s1
InChIKeyMQAXROIBCXVIDL-AMVUTOCUSA-N
MW514.62 g/mol
LogP3.82
Rot. Bonds12

About methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 24901430) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
PubChem CID24901430
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Namemethyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O5/c1-21(2)19-26(29(35)32-25(28(34)31(37)38-3)20-22-13-7-4-8-14-22)33-30(36)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-27H,19-20H2,1-3H3,(H,32,35)(H,33,36)/t25?,26-/m0/s1
InChIKeyMQAXROIBCXVIDL-AMVUTOCUSA-N
XLogP3.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (CID 24901430) is methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The InChIKey is MQAXROIBCXVIDL-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21(2)19-26(29(35)32-25(28(34)31(37)38-3)20-22-13-7-4-8-14-22)33-30(36)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-27H,19-20H2,1-3H3,(H,32,35)(H,33,36)/t25?,26-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 514.62 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 24901430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).