(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid

C29H41N3O3 — CID 23519800

IUPAC(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H41N3O3/c1-23(2)20-27(28(33)34)30-29(35)32(22-26-12-7-4-8-13-26)17-9-16-31-18-14-25(15-19-31)21-24-10-5-3-6-11-24/h3-8,10-13,23,25,27H,9,14-22H2,1-2H3,(H,30,35)(H,33,34)/t27-/m0/s1
InChIKeyAYNLNKIOJAPLQI-MHZLTWQESA-N
MW479.67 g/mol
LogP5.04
Rot. Bonds12

About (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 23519800) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
PubChem CID23519800
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H41N3O3/c1-23(2)20-27(28(33)34)30-29(35)32(22-26-12-7-4-8-13-26)17-9-16-31-18-14-25(15-19-31)21-24-10-5-3-6-11-24/h3-8,10-13,23,25,27H,9,14-22H2,1-2H3,(H,30,35)(H,33,34)/t27-/m0/s1
InChIKeyAYNLNKIOJAPLQI-MHZLTWQESA-N
XLogP5.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
CID 22676717
N-benzyl-2-(4-benzylpiperidin-1-yl)-N-ethylacetamide
CID 108998987
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
CID 156883840
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid (CID 23519800) is (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is AYNLNKIOJAPLQI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H41N3O3/c1-23(2)20-27(28(33)34)30-29(35)32(22-26-12-7-4-8-13-26)17-9-16-31-18-14-25(15-19-31)21-24-10-5-3-6-11-24/h3-8,10-13,23,25,27H,9,14-22H2,1-2H3,(H,30,35)(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 479.67 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23519800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).