3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid

C31H37N7O7S — CID 18404637

About 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid

3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 18404637) has the molecular formula C31H37N7O7S and a molecular weight of 651.75 g/mol. Its IUPAC name is 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid
• PubChem CID: 18404637
• Molecular Formula: C31H37N7O7S
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.25
• IUPAC Name: 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)S(=O)(=O)C3=NCN(C)C3)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H37N7O7S/c1-20-8-6-7-9-23(20)34-31(42)35-24-12-10-21(14-26(24)45-5)15-29(39)37(3)27-13-11-22(17-32-27)25(16-30(40)41)38(4)46(43,44)28-18-36(2)19-33-28/h6-14,17,25H,15-16,18-19H2,1-5H3,(H,40,41)(H2,34,35,42)
• InChIKey: GBIJGBKTJNBQGR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 173.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid?

The IUPAC name of 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid (CID 18404637) is 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid.

What is the SMILES notation for 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid?

The canonical SMILES for 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)S(=O)(=O)C3=NCN(C)C3)cn2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid?

The InChIKey is GBIJGBKTJNBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O7S/c1-20-8-6-7-9-23(20)34-31(42)35-24-12-10-21(14-26(24)45-5)15-29(39)37(3)27-13-11-22(17-32-27)25(16-30(40)41)38(4)46(43,44)28-18-36(2)19-33-28/h6-14,17,25H,15-16,18-19H2,1-5H3,(H,40,41)(H2,34,35,42).

What are the key properties of 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid?

3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 651.75 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]-3-[methyl-[(3-methyl-2,4-dihydroimidazol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 18404637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).