3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid

C33H33N5O7 — CID 18404600

About 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid

3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 18404600) has the molecular formula C33H33N5O7 and a molecular weight of 611.66 g/mol. Its IUPAC name is 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• PubChem CID: 18404600
• Molecular Formula: C33H33N5O7
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.24
• IUPAC Name: 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• SMILES: COc1ccc(C(=O)NC(CC(=O)O)c2ccc(NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)nc2)cc1OC
• InChI: InChI=1S/C33H33N5O7/c1-20-6-4-5-7-25(20)37-33(43)35-24-12-8-21(9-13-24)16-30(39)38-29-15-11-23(19-34-29)26(18-31(40)41)36-32(42)22-10-14-27(44-2)28(17-22)45-3/h4-15,17,19,26H,16,18H2,1-3H3,(H,36,42)(H,40,41)(H,34,38,39)(H2,35,37,43)
• InChIKey: BTPYVGFBCKADPV-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 167.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (CID 18404600) is 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccc(NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)nc2)cc1OC.

What is the InChIKey of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid?

The InChIKey is BTPYVGFBCKADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O7/c1-20-6-4-5-7-25(20)37-33(43)35-24-12-8-21(9-13-24)16-30(39)38-29-15-11-23(19-34-29)26(18-31(40)41)36-32(42)22-10-14-27(44-2)28(17-22)45-3/h4-15,17,19,26H,16,18H2,1-3H3,(H,36,42)(H,40,41)(H,34,38,39)(H2,35,37,43).

What are the key properties of 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid?

3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 611.66 g/mol, XLogP of 5.18, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 18404600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).