4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide

C30H35F3N4O5 — CID 139733856

IUPAC4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide
SMILESO=C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(O)C(F)(F)F)CC1
InChIInChI=1S/C30H35F3N4O5/c31-30(32,33)26(39)23(18-20-8-3-1-4-9-20)34-27(40)25-12-7-15-37(25)28(41)24(19-21-10-5-2-6-11-21)35-29(42)36-16-13-22(38)14-17-36/h1-6,8-11,23-26,39H,7,12-19H2,(H,34,40)(H,35,42)/t23-,24+,25+,26?/m1/s1
InChIKeyPYUUOBHIIVAUQR-VHNWMKGBSA-N
MW588.63 g/mol
LogP2.61
Rot. Bonds9

About 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide

4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide (PubChem CID 139733856) has the molecular formula C30H35F3N4O5 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide
PubChem CID139733856
Molecular FormulaC30H35F3N4O5
Molecular Weight588.63 g/mol
Exact Mass588.26
IUPAC Name4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide
SMILESO=C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(O)C(F)(F)F)CC1
InChIInChI=1S/C30H35F3N4O5/c31-30(32,33)26(39)23(18-20-8-3-1-4-9-20)34-27(40)25-12-7-15-37(25)28(41)24(19-21-10-5-2-6-11-21)35-29(42)36-16-13-22(38)14-17-36/h1-6,8-11,23-26,39H,7,12-19H2,(H,34,40)(H,35,42)/t23-,24+,25+,26?/m1/s1
InChIKeyPYUUOBHIIVAUQR-VHNWMKGBSA-N
XLogP2.61
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 67905238
4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide
CID 59985250
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
N-[(2S)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53361778
tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70064595
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride
CID 158237192
tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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CID 18251982
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide (CID 139733856) is 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide is O=C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(O)C(F)(F)F)CC1.
What is the InChIKey of 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide?
The InChIKey is PYUUOBHIIVAUQR-VHNWMKGBSA-N. The full InChI is InChI=1S/C30H35F3N4O5/c31-30(32,33)26(39)23(18-20-8-3-1-4-9-20)34-27(40)25-12-7-15-37(25)28(41)24(19-21-10-5-2-6-11-21)35-29(42)36-16-13-22(38)14-17-36/h1-6,8-11,23-26,39H,7,12-19H2,(H,34,40)(H,35,42)/t23-,24+,25+,26?/m1/s1.
What are the key properties of 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide?
4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-[[(2R)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 139733856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).