3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid

C33H39N5O7 — CID 18404638

About 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid

3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid (PubChem CID 18404638) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 18404638
• Molecular Formula: C33H39N5O7
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)C3CCOCC3)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H39N5O7/c1-21-7-5-6-8-25(21)35-33(43)36-27-11-9-22(17-29(27)44-4)18-30(39)37(2)24-10-12-26(34-20-24)28(19-31(40)41)38(3)32(42)23-13-15-45-16-14-23/h5-12,17,20,23,28H,13-16,18-19H2,1-4H3,(H,40,41)(H2,35,36,43)
• InChIKey: TVOQKJBMXPNCCQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid (CID 18404638) is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)C3CCOCC3)nc2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is TVOQKJBMXPNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-21-7-5-6-8-25(21)35-33(43)36-27-11-9-22(17-29(27)44-4)18-30(39)37(2)24-10-12-26(34-20-24)28(19-31(40)41)38(3)32(42)23-13-15-45-16-14-23/h5-12,17,20,23,28H,13-16,18-19H2,1-4H3,(H,40,41)(H2,35,36,43).

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

3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid has a molecular weight of 617.70 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 18404638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).