3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid

C34H34N6O7 — CID 142646632

About 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid

3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 142646632) has the molecular formula C34H34N6O7 and a molecular weight of 638.68 g/mol. Its IUPAC name is 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• PubChem CID: 142646632
• Molecular Formula: C34H34N6O7
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.25
• IUPAC Name: 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)c3ccc(C(N)=O)cc3)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H34N6O7/c1-20-6-4-5-7-25(20)37-34(46)38-26-14-8-21(16-28(26)47-3)17-30(41)39-29-15-13-24(19-36-29)27(18-31(42)43)40(2)33(45)23-11-9-22(10-12-23)32(35)44/h4-16,19,27H,17-18H2,1-3H3,(H2,35,44)(H,42,43)(H,36,39,41)(H2,37,38,46)
• InChIKey: DLFDQOMULYNYKQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 193.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (CID 142646632) is 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)c3ccc(C(N)=O)cc3)cn2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is DLFDQOMULYNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O7/c1-20-6-4-5-7-25(20)37-34(46)38-26-14-8-21(16-28(26)47-3)17-30(41)39-29-15-13-24(19-36-29)27(18-31(42)43)40(2)33(45)23-11-9-22(10-12-23)32(35)44/h4-16,19,27H,17-18H2,1-3H3,(H2,35,44)(H,42,43)(H,36,39,41)(H2,37,38,46).

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

3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 638.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-carbamoylbenzoyl)-methylamino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 142646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).