2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid

C27H35N5O8 — CID 57213491

About 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid

2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid (PubChem CID 57213491) has the molecular formula C27H35N5O8 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
• PubChem CID: 57213491
• Molecular Formula: C27H35N5O8
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
• SMILES: COc1cc(CC(=O)N(C)CCCN(C)C(=O)NC(CC(=O)O)C(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H35N5O8/c1-17-8-5-6-9-19(17)28-26(38)29-20-11-10-18(14-22(20)40-4)15-23(33)31(2)12-7-13-32(3)27(39)30-21(25(36)37)16-24(34)35/h5-6,8-11,14,21H,7,12-13,15-16H2,1-4H3,(H,30,39)(H,34,35)(H,36,37)(H2,28,29,38)
• InChIKey: CFRUEPLKLJRZII-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 177.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid?

The IUPAC name of 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid (CID 57213491) is 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid is COc1cc(CC(=O)N(C)CCCN(C)C(=O)NC(CC(=O)O)C(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid?

The InChIKey is CFRUEPLKLJRZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O8/c1-17-8-5-6-9-19(17)28-26(38)29-20-11-10-18(14-22(20)40-4)15-23(33)31(2)12-7-13-32(3)27(39)30-21(25(36)37)16-24(34)35/h5-6,8-11,14,21H,7,12-13,15-16H2,1-4H3,(H,30,39)(H,34,35)(H,36,37)(H2,28,29,38).

What are the key properties of 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid?

2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid has a molecular weight of 557.60 g/mol, XLogP of 2.61, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid is sourced from PubChem (CID 57213491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).