(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide

C25H29N3O4 — CID 46830330

IUPAC(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1C(=O)N[C@@H](COCc2ccccc2)C(=O)N1C1CCCC1
InChIInChI=1S/C25H29N3O4/c29-23(26-15-18-9-3-1-4-10-18)22-24(30)27-21(17-32-16-19-11-5-2-6-12-19)25(31)28(22)20-13-7-8-14-20/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,29)(H,27,30)/t21-,22?/m0/s1
InChIKeyQFNUBHQRQFPMMH-HMTLIYDFSA-N
MW435.52 g/mol
LogP2.16
Rot. Bonds8

About (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide

(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide (PubChem CID 46830330) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
PubChem CID46830330
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1C(=O)N[C@@H](COCc2ccccc2)C(=O)N1C1CCCC1
InChIInChI=1S/C25H29N3O4/c29-23(26-15-18-9-3-1-4-10-18)22-24(30)27-21(17-32-16-19-11-5-2-6-12-19)25(31)28(22)20-13-7-8-14-20/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,29)(H,27,30)/t21-,22?/m0/s1
InChIKeyQFNUBHQRQFPMMH-HMTLIYDFSA-N
XLogP2.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-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

(5S)-N-benzyl-3,6-dioxo-1-pentan-3-yl-5-(phenylmethoxymethyl)piperazine-2-carboxamide
CID 46843760
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-2,12,22,32-tetramethyl-4,14,24,34-tetrakis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251260
benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251288
N-benzylcyclopentanecarboxamide
CID 835634
3-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251286
(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide
CID 124540079
N-benzylcyclobutanecarboxamide
CID 730128
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
2,2-dichloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 78884991

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The IUPAC name of (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide (CID 46830330) is (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The canonical SMILES for (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide is O=C(NCc1ccccc1)C1C(=O)N[C@@H](COCc2ccccc2)C(=O)N1C1CCCC1.
What is the InChIKey of (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
The InChIKey is QFNUBHQRQFPMMH-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-23(26-15-18-9-3-1-4-10-18)22-24(30)27-21(17-32-16-19-11-5-2-6-12-19)25(31)28(22)20-13-7-8-14-20/h1-6,9-12,20-22H,7-8,13-17H2,(H,26,29)(H,27,30)/t21-,22?/m0/s1.
What are the key properties of (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide?
(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide is sourced from PubChem (CID 46830330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).