3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

C31H40N6O5 — CID 18313978

IUPAC3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C1CCCC1
InChIInChI=1S/C31H40N6O5/c1-20(2)15-25(26-18-37(19-33-26)14-12-29(39)40)34-28(38)17-21-10-11-24(27(16-21)42-3)35-31(41)36-30-23(9-6-13-32-30)22-7-4-5-8-22/h6,9-11,13,16,18-20,22,25H,4-5,7-8,12,14-15,17H2,1-3H3,(H,34,38)(H,39,40)(H2,32,35,36,41)
InChIKeyVAXQMENAWHNIPP-UHFFFAOYSA-N
MW576.70 g/mol
LogP5.51
Rot. Bonds13

About 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 18313978) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
PubChem CID18313978
Molecular FormulaC31H40N6O5
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC Name3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C1CCCC1
InChIInChI=1S/C31H40N6O5/c1-20(2)15-25(26-18-37(19-33-26)14-12-29(39)40)34-28(38)17-21-10-11-24(27(16-21)42-3)35-31(41)36-30-23(9-6-13-32-30)22-7-4-5-8-22/h6,9-11,13,16,18-20,22,25H,4-5,7-8,12,14-15,17H2,1-3H3,(H,34,38)(H,39,40)(H2,32,35,36,41)
InChIKeyVAXQMENAWHNIPP-UHFFFAOYSA-N
XLogP5.51
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 18313978) is 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ncccc1C1CCCC1.
What is the InChIKey of 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The InChIKey is VAXQMENAWHNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-20(2)15-25(26-18-37(19-33-26)14-12-29(39)40)34-28(38)17-21-10-11-24(27(16-21)42-3)35-31(41)36-30-23(9-6-13-32-30)22-7-4-5-8-22/h6,9-11,13,16,18-20,22,25H,4-5,7-8,12,14-15,17H2,1-3H3,(H,34,38)(H,39,40)(H2,32,35,36,41).
What are the key properties of 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 576.70 g/mol, XLogP of 5.51, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 18313978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).