methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O6S2 — CID 58348517

About methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348517) has the molecular formula C44H50N8O6S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58348517
• Molecular Formula: C44H50N8O6S2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.33
• IUPAC Name: methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)s4)s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O6S2/c1-23(2)37(49-43(55)57-5)41(53)51-19-7-9-31(51)39-45-27-13-11-25(21-29(27)47-39)33-15-17-35(59-33)36-18-16-34(60-36)26-12-14-28-30(22-26)48-40(46-28)32-10-8-20-52(32)42(54)38(24(3)4)50-44(56)58-6/h11-18,21-24,31-32,37-38H,7-10,19-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t31?,32?,37-,38-/m0/s1
• InChIKey: VQTREHRWQCNISL-UCGFOCLPSA-N
• XLogP: 8.65
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348517) is methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)s4)s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VQTREHRWQCNISL-UCGFOCLPSA-N. The full InChI is InChI=1S/C44H50N8O6S2/c1-23(2)37(49-43(55)57-5)41(53)51-19-7-9-31(51)39-45-27-13-11-25(21-29(27)47-39)33-15-17-35(59-33)36-18-16-34(60-36)26-12-14-28-30(22-26)48-40(46-28)32-10-8-20-52(32)42(54)38(24(3)4)50-44(56)58-6/h11-18,21-24,31-32,37-38H,7-10,19-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t31?,32?,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.07 g/mol, XLogP of 8.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[6-[5-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).