3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid

C31H42N6O4 — CID 54178628

About 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid

3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid (PubChem CID 54178628) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
• PubChem CID: 54178628
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
• SMILES: Cc1cc(CC(=O)NC(CC(C)C)C2=NCC(CCC(=O)O)N2)ccc1NC(=O)Nc1ncccc1C1CCCC1
• InChI: InChI=1S/C31H42N6O4/c1-19(2)15-26(30-33-18-23(34-30)11-13-28(39)40)35-27(38)17-21-10-12-25(20(3)16-21)36-31(41)37-29-24(9-6-14-32-29)22-7-4-5-8-22/h6,9-10,12,14,16,19,22-23,26H,4-5,7-8,11,13,15,17-18H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)(H2,32,36,37,41)
• InChIKey: PAFDGPKDDLQEEI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 144.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid (CID 54178628) is 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid is Cc1cc(CC(=O)NC(CC(C)C)C2=NCC(CCC(=O)O)N2)ccc1NC(=O)Nc1ncccc1C1CCCC1.

What is the InChIKey of 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid?

The InChIKey is PAFDGPKDDLQEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-19(2)15-26(30-33-18-23(34-30)11-13-28(39)40)35-27(38)17-21-10-12-25(20(3)16-21)36-31(41)37-29-24(9-6-14-32-29)22-7-4-5-8-22/h6,9-10,12,14,16,19,22-23,26H,4-5,7-8,11,13,15,17-18H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)(H2,32,36,37,41).

What are the key properties of 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid?

3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid has a molecular weight of 562.72 g/mol, XLogP of 5.00, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 54178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).