3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

C35H48N4O5 — CID 102246564

IUPAC3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCC(C)C)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C35H48N4O5/c1-24(2)20-21-39(35(44)30(37-26(4)40)22-27-14-8-5-9-15-27)31(23-28-16-10-6-11-17-28)33(42)36-25(3)32(41)34(43)38-29-18-12-7-13-19-29/h5-6,8-11,14-17,24-25,29-31H,7,12-13,18-23H2,1-4H3,(H,36,42)(H,37,40)(H,38,43)/t25?,30-,31?/m0/s1
InChIKeyICJGGMKABCXWCG-POUISYMWSA-N
MW604.79 g/mol
LogP3.74
Rot. Bonds15

About 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (PubChem CID 102246564) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.

Molecular Properties

Compound Name3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
PubChem CID102246564
Molecular FormulaC35H48N4O5
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC Name3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCC(C)C)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C35H48N4O5/c1-24(2)20-21-39(35(44)30(37-26(4)40)22-27-14-8-5-9-15-27)31(23-28-16-10-6-11-17-28)33(42)36-25(3)32(41)34(43)38-29-18-12-7-13-19-29/h5-6,8-11,14-17,24-25,29-31H,7,12-13,18-23H2,1-4H3,(H,36,42)(H,37,40)(H,38,43)/t25?,30-,31?/m0/s1
InChIKeyICJGGMKABCXWCG-POUISYMWSA-N
XLogP3.74
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The IUPAC name of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (CID 102246564) is 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.
What is the SMILES notation for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The canonical SMILES for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCC(C)C)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The InChIKey is ICJGGMKABCXWCG-POUISYMWSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-24(2)20-21-39(35(44)30(37-26(4)40)22-27-14-8-5-9-15-27)31(23-28-16-10-6-11-17-28)33(42)36-25(3)32(41)34(43)38-29-18-12-7-13-19-29/h5-6,8-11,14-17,24-25,29-31H,7,12-13,18-23H2,1-4H3,(H,36,42)(H,37,40)(H,38,43)/t25?,30-,31?/m0/s1.
What are the key properties of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide has a molecular weight of 604.79 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is sourced from PubChem (CID 102246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).