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

C35H35N5O8 — CID 18404723

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

4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid (PubChem CID 18404723) has the molecular formula C35H35N5O8 and a molecular weight of 653.69 g/mol. Its IUPAC name is 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid
• PubChem CID: 18404723
• Molecular Formula: C35H35N5O8
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.25
• IUPAC Name: 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)c3ccc(C(=O)O)cc3)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H35N5O8/c1-21-7-5-6-8-26(21)37-35(47)38-28-15-9-22(17-30(28)48-4)18-31(41)39(2)25-14-16-27(36-20-25)29(19-32(42)43)40(3)33(44)23-10-12-24(13-11-23)34(45)46/h5-17,20,29H,18-19H2,1-4H3,(H,42,43)(H,45,46)(H2,37,38,47)
• InChIKey: JIWMBOWLTCFCAN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
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]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid?

The IUPAC name of 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid (CID 18404723) is 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid.

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

The canonical SMILES for 4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=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]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid?

The InChIKey is JIWMBOWLTCFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O8/c1-21-7-5-6-8-26(21)37-35(47)38-28-15-9-22(17-30(28)48-4)18-31(41)39(2)25-14-16-27(36-20-25)29(19-32(42)43)40(3)33(44)23-10-12-24(13-11-23)34(45)46/h5-17,20,29H,18-19H2,1-4H3,(H,42,43)(H,45,46)(H2,37,38,47).

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

4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid has a molecular weight of 653.69 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 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]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 18404723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).