4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid

C33H31N5O8 — CID 18404539

About 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid

4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid (PubChem CID 18404539) has the molecular formula C33H31N5O8 and a molecular weight of 625.64 g/mol. Its IUPAC name is 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
• PubChem CID: 18404539
• Molecular Formula: C33H31N5O8
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.22
• IUPAC Name: 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)c3ccc(C(=O)O)cc3)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H31N5O8/c1-19-5-3-4-6-24(19)37-33(45)38-26-13-7-20(15-28(26)46-2)16-29(39)35-23-12-14-25(34-18-23)27(17-30(40)41)36-31(42)21-8-10-22(11-9-21)32(43)44/h3-15,18,27H,16-17H2,1-2H3,(H,35,39)(H,36,42)(H,40,41)(H,43,44)(H2,37,38,45)
• InChIKey: PIQPGXLFHSPEDM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 196.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid (CID 18404539) is 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)c3ccc(C(=O)O)cc3)nc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid?

The InChIKey is PIQPGXLFHSPEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O8/c1-19-5-3-4-6-24(19)37-33(45)38-26-13-7-20(15-28(26)46-2)16-29(39)35-23-12-14-25(34-18-23)27(17-30(40)41)36-31(42)21-8-10-22(11-9-21)32(43)44/h3-15,18,27H,16-17H2,1-2H3,(H,35,39)(H,36,42)(H,40,41)(H,43,44)(H2,37,38,45).

What are the key properties of 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid?

4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid has a molecular weight of 625.64 g/mol, XLogP of 4.87, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18404539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).