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

C36H44N4O5 — CID 69333709

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

1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 69333709) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 69333709
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CC(=O)N2CCCC2CNC2CCC(Cc3ccccc3)(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C36H44N4O5/c1-25-9-6-7-13-30(25)38-35(44)39-31-15-14-27(21-32(31)45-2)22-33(41)40-20-8-12-29(40)24-37-28-16-18-36(19-17-28,34(42)43)23-26-10-4-3-5-11-26/h3-7,9-11,13-15,21,28-29,37H,8,12,16-20,22-24H2,1-2H3,(H,42,43)(H2,38,39,44)
• InChIKey: QJXDEBPMVWUBTQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 69333709) is 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is COc1cc(CC(=O)N2CCCC2CNC2CCC(Cc3ccccc3)(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is QJXDEBPMVWUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-25-9-6-7-13-30(25)38-35(44)39-31-15-14-27(21-32(31)45-2)22-33(41)40-20-8-12-29(40)24-37-28-16-18-36(19-17-28,34(42)43)23-26-10-4-3-5-11-26/h3-7,9-11,13-15,21,28-29,37H,8,12,16-20,22-24H2,1-2H3,(H,42,43)(H2,38,39,44).

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

1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 612.77 g/mol, XLogP of 6.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69333709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).