3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

C26H32N6O5 — CID 18313889

IUPAC3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ccccn1
InChIInChI=1S/C26H32N6O5/c1-17(2)12-20(21-15-32(16-28-21)11-9-25(34)35)29-24(33)14-18-7-8-19(22(13-18)37-3)30-26(36)31-23-6-4-5-10-27-23/h4-8,10,13,15-17,20H,9,11-12,14H2,1-3H3,(H,29,33)(H,34,35)(H2,27,30,31,36)
InChIKeyKUPMTFAEHBJBBK-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.85
Rot. Bonds12

About 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 18313889) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
PubChem CID18313889
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Name3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ccccn1
InChIInChI=1S/C26H32N6O5/c1-17(2)12-20(21-15-32(16-28-21)11-9-25(34)35)29-24(33)14-18-7-8-19(22(13-18)37-3)30-26(36)31-23-6-4-5-10-27-23/h4-8,10,13,15-17,20H,9,11-12,14H2,1-3H3,(H,29,33)(H,34,35)(H2,27,30,31,36)
InChIKeyKUPMTFAEHBJBBK-UHFFFAOYSA-N
XLogP3.85
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]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-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 18313889) is 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)ccc1NC(=O)Nc1ccccn1.
What is the InChIKey of 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The InChIKey is KUPMTFAEHBJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-17(2)12-20(21-15-32(16-28-21)11-9-25(34)35)29-24(33)14-18-7-8-19(22(13-18)37-3)30-26(36)31-23-6-4-5-10-27-23/h4-8,10,13,15-17,20H,9,11-12,14H2,1-3H3,(H,29,33)(H,34,35)(H2,27,30,31,36).
What are the key properties of 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 508.58 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[3-methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 18313889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).