methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H31N5O3S2 — CID 89476466

About methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89476466) has the molecular formula C32H31N5O3S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89476466
• Molecular Formula: C32H31N5O3S2
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.19
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(-c5ccc6cc[nH]c6c5)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C32H31N5O3S2/c1-17(2)29(36-32(39)40-3)31(38)37-12-4-5-24(37)30-34-21-9-8-20(14-23(21)35-30)26-16-28-27(42-26)15-25(41-28)19-7-6-18-10-11-33-22(18)13-19/h6-11,13-17,24,29,33H,4-5,12H2,1-3H3,(H,34,35)(H,36,39)/t24-,29-/m0/s1
• InChIKey: AIDWFEPNBKBOKV-OUTSHDOLSA-N
• XLogP: 7.70
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89476466) is methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-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-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(-c5ccc6cc[nH]c6c5)cc4s3)cc2[nH]1)C(C)C.

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

The InChIKey is AIDWFEPNBKBOKV-OUTSHDOLSA-N. The full InChI is InChI=1S/C32H31N5O3S2/c1-17(2)29(36-32(39)40-3)31(38)37-12-4-5-24(37)30-34-21-9-8-20(14-23(21)35-30)26-16-28-27(42-26)15-25(41-28)19-7-6-18-10-11-33-22(18)13-19/h6-11,13-17,24,29,33H,4-5,12H2,1-3H3,(H,34,35)(H,36,39)/t24-,29-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 597.77 g/mol, XLogP of 7.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-(1H-indol-6-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89476466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).