methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate

C29H36N6O7 — CID 143818662

About methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate

methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate (PubChem CID 143818662) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
• PubChem CID: 143818662
• Molecular Formula: C29H36N6O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
• SMILES: COC(=O)CC(NC(=O)CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C29H36N6O7/c1-19-7-3-4-8-22(19)34-29(41)32-21-11-9-20(10-12-21)15-24(36)30-17-25(37)33-23(16-27(39)42-2)28(40)31-18-26(38)35-13-5-6-14-35/h3-4,7-12,23H,5-6,13-18H2,1-2H3,(H,30,36)(H,31,40)(H,33,37)(H2,32,34,41)
• InChIKey: IVUFZOXTAUCGJX-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate?

The IUPAC name of methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate (CID 143818662) is methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate.

What is the SMILES notation for methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate?

The canonical SMILES for methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate is COC(=O)CC(NC(=O)CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NCC(=O)N1CCCC1.

What is the InChIKey of methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate?

The InChIKey is IVUFZOXTAUCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-19-7-3-4-8-22(19)34-29(41)32-21-11-9-20(10-12-21)15-24(36)30-17-25(37)33-23(16-27(39)42-2)28(40)31-18-26(38)35-13-5-6-14-35/h3-4,7-12,23H,5-6,13-18H2,1-2H3,(H,30,36)(H,31,40)(H,33,37)(H2,32,34,41).

What are the key properties of methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate?

methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate has a molecular weight of 580.64 g/mol, XLogP of 1.08, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate is sourced from PubChem (CID 143818662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).