3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

C27H30N6O6 — CID 18404514

About 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (PubChem CID 18404514) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
• PubChem CID: 18404514
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)CN)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H30N6O6/c1-16-5-3-4-6-19(16)32-27(38)33-21-9-7-17(11-23(21)39-2)12-24(34)30-18-8-10-20(29-15-18)22(13-26(36)37)31-25(35)14-28/h3-11,15,22H,12-14,28H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)(H2,32,33,38)
• InChIKey: KBYKIRBCASCGTE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 184.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (CID 18404514) is 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)CN)nc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?

The InChIKey is KBYKIRBCASCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-16-5-3-4-6-19(16)32-27(38)33-21-9-7-17(11-23(21)39-2)12-24(34)30-18-8-10-20(29-15-18)22(13-26(36)37)31-25(35)14-28/h3-11,15,22H,12-14,28H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)(H2,32,33,38).

What are the key properties of 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?

3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 534.57 g/mol, XLogP of 2.81, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 18404514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).