N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

C27H32N4O2 — CID 70082091

IUPACN-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)16-25(30-26(32)24-13-12-21-10-6-7-11-23(21)29-24)27(33)28-22-14-15-31(18-22)17-20-8-4-3-5-9-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)(H,30,32)/t22-,25+/m1/s1
InChIKeyYNKOASMNCZIVHY-RDGATRHJSA-N
MW444.58 g/mol
LogP3.77
Rot. Bonds8

About N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 70082091) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
PubChem CID70082091
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)16-25(30-26(32)24-13-12-21-10-6-7-11-23(21)29-24)27(33)28-22-14-15-31(18-22)17-20-8-4-3-5-9-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)(H,30,32)/t22-,25+/m1/s1
InChIKeyYNKOASMNCZIVHY-RDGATRHJSA-N
XLogP3.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 70082543
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
CID 70082959
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
CID 70081070
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
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
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 154457782
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(4-cyanophenoxy)quinoline-2-carboxamide
CID 125488218
N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 57017062
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 70082091) is N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is YNKOASMNCZIVHY-RDGATRHJSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(2)16-25(30-26(32)24-13-12-21-10-6-7-11-23(21)29-24)27(33)28-22-14-15-31(18-22)17-20-8-4-3-5-9-20/h3-13,19,22,25H,14-18H2,1-2H3,(H,28,33)(H,30,32)/t22-,25+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 70082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).