2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid

C29H37N7O6 — CID 10144858

About 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid

2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 10144858) has the molecular formula C29H37N7O6 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid
• PubChem CID: 10144858
• Molecular Formula: C29H37N7O6
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.28
• IUPAC Name: 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid
• SMILES: COc1cc(CC(=O)NC(CC(C)C)c2ncn(CC(NC(C)=O)C(=O)O)n2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H37N7O6/c1-17(2)12-23(27-30-16-36(35-27)15-24(28(39)40)31-19(4)37)32-26(38)14-20-10-11-22(25(13-20)42-5)34-29(41)33-21-9-7-6-8-18(21)3/h6-11,13,16-17,23-24H,12,14-15H2,1-5H3,(H,31,37)(H,32,38)(H,39,40)(H2,33,34,41)
• InChIKey: QAKCDBVTIYBMRP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 176.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid?

The IUPAC name of 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid (CID 10144858) is 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid.

What is the SMILES notation for 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid?

The canonical SMILES for 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2ncn(CC(NC(C)=O)C(=O)O)n2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid?

The InChIKey is QAKCDBVTIYBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O6/c1-17(2)12-23(27-30-16-36(35-27)15-24(28(39)40)31-19(4)37)32-26(38)14-20-10-11-22(25(13-20)42-5)34-29(41)33-21-9-7-6-8-18(21)3/h6-11,13,16-17,23-24H,12,14-15H2,1-5H3,(H,31,37)(H,32,38)(H,39,40)(H2,33,34,41).

What are the key properties of 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid?

2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 579.66 g/mol, XLogP of 3.27, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 10144858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).