N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide

C31H36N4O4 — CID 57017062

IUPACN-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1)c1ccc2ccccc2n1
InChIInChI=1S/C31H36N4O4/c36-28(30(38)32-23-13-5-2-6-14-23)27-16-9-19-35(27)31(39)26(20-21-10-3-1-4-11-21)34-29(37)25-18-17-22-12-7-8-15-24(22)33-25/h1,3-4,7-8,10-12,15,17-18,23,26-28,36H,2,5-6,9,13-14,16,19-20H2,(H,32,38)(H,34,37)/t26-,27?,28?/m0/s1
InChIKeyIRRKYNHSSYPVRH-XWYKLZMASA-N
MW528.65 g/mol
LogP3.38
Rot. Bonds8

About N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide (PubChem CID 57017062) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
PubChem CID57017062
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC NameN-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1)c1ccc2ccccc2n1
InChIInChI=1S/C31H36N4O4/c36-28(30(38)32-23-13-5-2-6-14-23)27-16-9-19-35(27)31(39)26(20-21-10-3-1-4-11-21)34-29(37)25-18-17-22-12-7-8-15-24(22)33-25/h1,3-4,7-8,10-12,15,17-18,23,26-28,36H,2,5-6,9,13-14,16,19-20H2,(H,32,38)(H,34,37)/t26-,27?,28?/m0/s1
InChIKeyIRRKYNHSSYPVRH-XWYKLZMASA-N
XLogP3.38
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-cyclohexyl-2-hydroxy-2-[(2S)-1-(quinoline-2-carbonyl)pyrrolidin-2-yl]acetamide
CID 10523905
2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
CID 10596394
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 10640260
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 70082091
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 94820201
N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 47084331
N-[1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 4051543
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 145343717
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 70082543

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide (CID 57017062) is N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1)c1ccc2ccccc2n1.
What is the InChIKey of N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The InChIKey is IRRKYNHSSYPVRH-XWYKLZMASA-N. The full InChI is InChI=1S/C31H36N4O4/c36-28(30(38)32-23-13-5-2-6-14-23)27-16-9-19-35(27)31(39)26(20-21-10-3-1-4-11-21)34-29(37)25-18-17-22-12-7-8-15-24(22)33-25/h1,3-4,7-8,10-12,15,17-18,23,26-28,36H,2,5-6,9,13-14,16,19-20H2,(H,32,38)(H,34,37)/t26-,27?,28?/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 57017062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).