tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C29H38N6O7S — CID 163668859

About tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 163668859) has the molecular formula C29H38N6O7S and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 163668859
• Molecular Formula: C29H38N6O7S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.25
• IUPAC Name: tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)n1c(OC2C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C2)nc2c(NS(=O)(=O)Cc3ccccc3)cccc21
• InChI: InChI=1S/C29H38N6O7S/c1-18(2)35-22-13-9-12-21(33-43(39,40)17-19-10-7-6-8-11-19)25(22)32-27(35)41-20-14-23(26(30)37)34(16-20)24(36)15-31-28(38)42-29(3,4)5/h6-13,18,20,23,33H,14-17H2,1-5H3,(H2,30,37)(H,31,38)/t20?,23-/m0/s1
• InChIKey: JATXMLLIFGZVIX-AKRCKQFNSA-N
• XLogP: 2.92
• TPSA: 174.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 163668859) is tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)n1c(OC2C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C2)nc2c(NS(=O)(=O)Cc3ccccc3)cccc21.

What is the InChIKey of tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is JATXMLLIFGZVIX-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H38N6O7S/c1-18(2)35-22-13-9-12-21(33-43(39,40)17-19-10-7-6-8-11-19)25(22)32-27(35)41-20-14-23(26(30)37)34(16-20)24(36)15-31-28(38)42-29(3,4)5/h6-13,18,20,23,33H,14-17H2,1-5H3,(H2,30,37)(H,31,38)/t20?,23-/m0/s1.

What are the key properties of tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 614.73 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-4-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 163668859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).