4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide

C30H36N6O4 — CID 21341703

IUPAC4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESCN1CCNCC1C(=O)N1CC(NC(=O)C(O)CCc2ccccc2)CC1C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H36N6O4/c1-35-14-13-31-18-26(35)30(40)36-19-23(34-29(39)27(37)12-11-20-7-3-2-4-8-20)16-25(36)28(38)33-22-15-21-9-5-6-10-24(21)32-17-22/h2-10,15,17,23,25-27,31,37H,11-14,16,18-19H2,1H3,(H,33,38)(H,34,39)
InChIKeyFGTROAIUMLMXHM-UHFFFAOYSA-N
MW544.66 g/mol
LogP1.16
Rot. Bonds8

About 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide

4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 21341703) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
PubChem CID21341703
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESCN1CCNCC1C(=O)N1CC(NC(=O)C(O)CCc2ccccc2)CC1C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H36N6O4/c1-35-14-13-31-18-26(35)30(40)36-19-23(34-29(39)27(37)12-11-20-7-3-2-4-8-20)16-25(36)28(38)33-22-15-21-9-5-6-10-24(21)32-17-22/h2-10,15,17,23,25-27,31,37H,11-14,16,18-19H2,1H3,(H,33,38)(H,34,39)
InChIKeyFGTROAIUMLMXHM-UHFFFAOYSA-N
XLogP1.16
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-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

4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341701
(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895217
(2S,4R)-1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895206
1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22458737
(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 139822149
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341564
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341472
(2S,4R)-1,4-dimethyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 59895265
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156
(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
CID 70290756

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 21341703) is 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide is CN1CCNCC1C(=O)N1CC(NC(=O)C(O)CCc2ccccc2)CC1C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is FGTROAIUMLMXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-35-14-13-31-18-26(35)30(40)36-19-23(34-29(39)27(37)12-11-20-7-3-2-4-8-20)16-25(36)28(38)33-22-15-21-9-5-6-10-24(21)32-17-22/h2-10,15,17,23,25-27,31,37H,11-14,16,18-19H2,1H3,(H,33,38)(H,34,39).
What are the key properties of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21341703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).