N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide

C30H32N4O2 — CID 67634015

IUPACN-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(C(=O)NCc1ccccc1)N1CCN[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C30H32N4O2/c1-21(23-12-6-3-7-13-23)28(29(35)33-19-22-10-4-2-5-11-22)34-17-16-31-27(30(34)36)18-24-20-32-26-15-9-8-14-25(24)26/h2-15,20-21,27-28,31-32H,16-19H2,1H3,(H,33,35)/t21?,27-,28?/m1/s1
InChIKeyLEMUGTQXNLDYSX-FJASEYGESA-N
MW480.61 g/mol
LogP4.00
Rot. Bonds8

About N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide

N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide (PubChem CID 67634015) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
PubChem CID67634015
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC NameN-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(C(=O)NCc1ccccc1)N1CCN[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C30H32N4O2/c1-21(23-12-6-3-7-13-23)28(29(35)33-19-22-10-4-2-5-11-22)34-17-16-31-27(30(34)36)18-24-20-32-26-15-9-8-14-25(24)26/h2-15,20-21,27-28,31-32H,16-19H2,1H3,(H,33,35)/t21?,27-,28?/m1/s1
InChIKeyLEMUGTQXNLDYSX-FJASEYGESA-N
XLogP4.00
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 126566274
1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 22906956
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one
CID 163931364
2-[3-benzyl-4-[2-[3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]-4-methylpentanamide
CID 123779822
(3R)-1-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 70203151
(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
CID 15391970
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 3473430
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide?
The IUPAC name of N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide (CID 67634015) is N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide?
The canonical SMILES for N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide is CC(c1ccccc1)C(C(=O)NCc1ccccc1)N1CCN[C@H](Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide?
The InChIKey is LEMUGTQXNLDYSX-FJASEYGESA-N. The full InChI is InChI=1S/C30H32N4O2/c1-21(23-12-6-3-7-13-23)28(29(35)33-19-22-10-4-2-5-11-22)34-17-16-31-27(30(34)36)18-24-20-32-26-15-9-8-14-25(24)26/h2-15,20-21,27-28,31-32H,16-19H2,1H3,(H,33,35)/t21?,27-,28?/m1/s1.
What are the key properties of N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide?
N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide has a molecular weight of 480.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 67634015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).