(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide

C31H43N5O3 — CID 176644565

IUPAC(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide
SMILESCC(C(N)=O)[C@@H](Cc1ccc(CNC(=O)[C@@H](N)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H43N5O3/c1-22(29(33)37)27(31(39)36-17-15-35(16-18-36)21-25-7-3-2-4-8-25)19-23-11-13-24(14-12-23)20-34-30(38)28(32)26-9-5-6-10-26/h2-4,7-8,11-14,22,26-28H,5-6,9-10,15-21,32H2,1H3,(H2,33,37)(H,34,38)/t22?,27-,28+/m1/s1
InChIKeyXQGKQFPUMZLGOR-MYDYDDKHSA-N
MW533.72 g/mol
LogP2.44
Rot. Bonds11

About (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide

(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide (PubChem CID 176644565) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide
PubChem CID176644565
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC Name(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide
SMILESCC(C(N)=O)[C@@H](Cc1ccc(CNC(=O)[C@@H](N)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H43N5O3/c1-22(29(33)37)27(31(39)36-17-15-35(16-18-36)21-25-7-3-2-4-8-25)19-23-11-13-24(14-12-23)20-34-30(38)28(32)26-9-5-6-10-26/h2-4,7-8,11-14,22,26-28H,5-6,9-10,15-21,32H2,1H3,(H2,33,37)(H,34,38)/t22?,27-,28+/m1/s1
InChIKeyXQGKQFPUMZLGOR-MYDYDDKHSA-N
XLogP2.44
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[4-[[[2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155025089
N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618184
[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
CID 155025110
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119845072
9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
CID 154618225
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
3-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methylbutanamide
CID 120503600
3-amino-2-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 120502841
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide?
The IUPAC name of (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide (CID 176644565) is (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide.
What is the SMILES notation for (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide?
The canonical SMILES for (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide is CC(C(N)=O)[C@@H](Cc1ccc(CNC(=O)[C@@H](N)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide?
The InChIKey is XQGKQFPUMZLGOR-MYDYDDKHSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-22(29(33)37)27(31(39)36-17-15-35(16-18-36)21-25-7-3-2-4-8-25)19-23-11-13-24(14-12-23)20-34-30(38)28(32)26-9-5-6-10-26/h2-4,7-8,11-14,22,26-28H,5-6,9-10,15-21,32H2,1H3,(H2,33,37)(H,34,38)/t22?,27-,28+/m1/s1.
What are the key properties of (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide?
(3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide has a molecular weight of 533.72 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[[[(2S)-2-amino-2-cyclopentylacetyl]amino]methyl]phenyl]methyl]-4-(4-benzylpiperazin-1-yl)-2-methyl-4-oxobutanamide is sourced from PubChem (CID 176644565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).