methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C38H44N6O7 — CID 75994228

About methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 75994228) has the molecular formula C38H44N6O7 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 75994228
• Molecular Formula: C38H44N6O7
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.33
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)C3CCCN3C(=O)Cc3ccccc3)cc2)cc1)C(C)C
• InChI: InChI=1S/C38H44N6O7/c1-24(2)33(42-38(50)51-3)37(49)44-22-8-12-31(44)36(48)41-29-19-17-28(18-20-29)39-34(46)26-13-15-27(16-14-26)40-35(47)30-11-7-21-43(30)32(45)23-25-9-5-4-6-10-25/h4-6,9-10,13-20,24,30-31,33H,7-8,11-12,21-23H2,1-3H3,(H,39,46)(H,40,47)(H,41,48)(H,42,50)
• InChIKey: VYCGRGAQEIOPOE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 75994228) is methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)C3CCCN3C(=O)Cc3ccccc3)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is VYCGRGAQEIOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O7/c1-24(2)33(42-38(50)51-3)37(49)44-22-8-12-31(44)36(48)41-29-19-17-28(18-20-29)39-34(46)26-13-15-27(16-14-26)40-35(47)30-11-7-21-43(30)32(45)23-25-9-5-4-6-10-25/h4-6,9-10,13-20,24,30-31,33H,7-8,11-12,21-23H2,1-3H3,(H,39,46)(H,40,47)(H,41,48)(H,42,50).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 696.81 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 75994228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).