methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C37H39N7O3S2 — CID 58310350

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58310350) has the molecular formula C37H39N7O3S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58310350
• Molecular Formula: C37H39N7O3S2
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.26
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5ccc6nc([C@@H]7CCCN7)[nH]c6c5)cc4s3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H39N7O3S2/c1-20(2)33(43-37(46)47-3)36(45)44-15-5-7-28(44)35-39-19-27(42-35)21-8-10-22(11-9-21)29-17-31-32(48-29)18-30(49-31)23-12-13-24-26(16-23)41-34(40-24)25-6-4-14-38-25/h8-13,16-20,25,28,33,38H,4-7,14-15H2,1-3H3,(H,39,42)(H,40,41)(H,43,46)/t25-,28-,33-/m0/s1
• InChIKey: PFFAPGJWKAUBCW-RESPRDEJSA-N
• XLogP: 8.03
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58310350) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5ccc6nc([C@@H]7CCCN7)[nH]c6c5)cc4s3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is PFFAPGJWKAUBCW-RESPRDEJSA-N. The full InChI is InChI=1S/C37H39N7O3S2/c1-20(2)33(43-37(46)47-3)36(45)44-15-5-7-28(44)35-39-19-27(42-35)21-8-10-22(11-9-21)29-17-31-32(48-29)18-30(49-31)23-12-13-24-26(16-23)41-34(40-24)25-6-4-14-38-25/h8-13,16-20,25,28,33,38H,4-7,14-15H2,1-3H3,(H,39,42)(H,40,41)(H,43,46)/t25-,28-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 693.90 g/mol, XLogP of 8.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58310350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).