4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

C30H40N4O5 — CID 20738145

About 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 20738145) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 20738145
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CC(=O)N2CCCC2CN(C)C2CCC(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H40N4O5/c1-20-7-4-5-9-25(20)31-30(38)32-26-15-10-21(17-27(26)39-3)18-28(35)34-16-6-8-24(34)19-33(2)23-13-11-22(12-14-23)29(36)37/h4-5,7,9-10,15,17,22-24H,6,8,11-14,16,18-19H2,1-3H3,(H,36,37)(H2,31,32,38)
• InChIKey: OXGWFKQNDKVHBK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 20738145) is 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(CC(=O)N2CCCC2CN(C)C2CCC(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is OXGWFKQNDKVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-20-7-4-5-9-25(20)31-30(38)32-26-15-10-21(17-27(26)39-3)18-28(35)34-16-6-8-24(34)19-33(2)23-13-11-22(12-14-23)29(36)37/h4-5,7,9-10,15,17,22-24H,6,8,11-14,16,18-19H2,1-3H3,(H,36,37)(H2,31,32,38).

What are the key properties of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20738145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).