(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C31H42N4O3 — CID 176681367

IUPAC(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](N)c1ccccc1C
InChIInChI=1S/C31H42N4O3/c1-21-11-9-10-16-25(21)26(32)19-29(36)35-20-24(23-14-7-4-8-15-23)18-28(35)31(38)34-27(30(37)33-2)17-22-12-5-3-6-13-22/h3,5-6,9-13,16,23-24,26-28H,4,7-8,14-15,17-20,32H2,1-2H3,(H,33,37)(H,34,38)/t24-,26+,27+,28+/m1/s1
InChIKeyYDLJFOUZZYMWSY-DALQOBCZSA-N
MW518.70 g/mol
LogP3.66
Rot. Bonds9

About (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 176681367) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID176681367
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC Name(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](N)c1ccccc1C
InChIInChI=1S/C31H42N4O3/c1-21-11-9-10-16-25(21)26(32)19-29(36)35-20-24(23-14-7-4-8-15-23)18-28(35)31(38)34-27(30(37)33-2)17-22-12-5-3-6-13-22/h3,5-6,9-13,16,23-24,26-28H,4,7-8,14-15,17-20,32H2,1-2H3,(H,33,37)(H,34,38)/t24-,26+,27+,28+/m1/s1
InChIKeyYDLJFOUZZYMWSY-DALQOBCZSA-N
XLogP3.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 176681484
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
CID 176681493
methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
CID 176681428
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
CID 176681444
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102394151
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 176681520
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 176681367) is (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](N)c1ccccc1C.
What is the InChIKey of (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YDLJFOUZZYMWSY-DALQOBCZSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-21-11-9-10-16-25(21)26(32)19-29(36)35-20-24(23-14-7-4-8-15-23)18-28(35)31(38)34-27(30(37)33-2)17-22-12-5-3-6-13-22/h3,5-6,9-13,16,23-24,26-28H,4,7-8,14-15,17-20,32H2,1-2H3,(H,33,37)(H,34,38)/t24-,26+,27+,28+/m1/s1.
What are the key properties of (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176681367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).