3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid

C33H31N5O8 — CID 54129637

About 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid

3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid (PubChem CID 54129637) has the molecular formula C33H31N5O8 and a molecular weight of 625.64 g/mol. Its IUPAC name is 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
• PubChem CID: 54129637
• Molecular Formula: C33H31N5O8
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.22
• IUPAC Name: 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
• SMILES: COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3cnccc3C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H31N5O8/c1-19-5-3-4-6-25(19)37-33(45)38-26-12-7-20(15-28(26)46-2)16-29(39)35-22-10-8-21(9-11-22)27(17-30(40)41)36-31(42)24-18-34-14-13-23(24)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)/t27-/m1/s1
• InChIKey: NTLFJBBOCIQFFK-HHHXNRCGSA-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 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid (CID 54129637) is 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid is COc1cc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3cnccc3C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is NTLFJBBOCIQFFK-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H31N5O8/c1-19-5-3-4-6-25(19)37-33(45)38-26-12-7-20(15-28(26)46-2)16-29(39)35-22-10-8-21(9-11-22)27(17-30(40)41)36-31(42)24-18-34-14-13-23(24)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)/t27-/m1/s1.

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

3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic 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 3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 54129637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).