methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H51N7O8 — CID 58315948

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58315948) has the molecular formula C38H51N7O8 and a molecular weight of 733.87 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58315948
• Molecular Formula: C38H51N7O8
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C38H51N7O8/c1-7-30(46)42-31(22(2)3)36(50)44-20-8-10-28(44)34(48)40-25-14-12-24(13-15-25)33(47)39-26-16-18-27(19-17-26)41-35(49)29-11-9-21-45(29)37(51)32(23(4)5)43-38(52)53-6/h12-19,22-23,28-29,31-32H,7-11,20-21H2,1-6H3,(H,39,47)(H,40,48)(H,41,49)(H,42,46)(H,43,52)/t28-,29-,31-,32-/m0/s1
• InChIKey: IFCVBCBRFJTUKB-ATVIEFTBSA-N
• XLogP: 3.73
• TPSA: 195.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58315948) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IFCVBCBRFJTUKB-ATVIEFTBSA-N. The full InChI is InChI=1S/C38H51N7O8/c1-7-30(46)42-31(22(2)3)36(50)44-20-8-10-28(44)34(48)40-25-14-12-24(13-15-25)33(47)39-26-16-18-27(19-17-26)41-35(49)29-11-9-21-45(29)37(51)32(23(4)5)43-38(52)53-6/h12-19,22-23,28-29,31-32H,7-11,20-21H2,1-6H3,(H,39,47)(H,40,48)(H,41,49)(H,42,46)(H,43,52)/t28-,29-,31-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 733.87 g/mol, XLogP of 3.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58315948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).