methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C47H53N7O6S — CID 153137594

About methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 153137594) has the molecular formula C47H53N7O6S and a molecular weight of 844.05 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 153137594
• Molecular Formula: C47H53N7O6S
• Molecular Weight: 844.05 g/mol
• Exact Mass: 843.38
• IUPAC Name: methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc(-c4ccccc4)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H53N7O6S/c1-26(2)31(25-40(55)59-5)45(56)53-20-10-14-37(53)43-48-33-18-16-29(22-35(33)50-43)39-24-32(28-12-8-7-9-13-28)42(61-39)30-17-19-34-36(23-30)51-44(49-34)38-15-11-21-54(38)46(57)41(27(3)4)52-47(58)60-6/h7-9,12-13,16-19,22-24,26-27,31,37-38,41H,10-11,14-15,20-21,25H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t31-,37-,38-,41-/m0/s1
• InChIKey: VXZCWUWKKKJTJK-WKBYFNGHSA-N
• XLogP: 9.04
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.05
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 153137594) is methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc(-c4ccccc4)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is VXZCWUWKKKJTJK-WKBYFNGHSA-N. The full InChI is InChI=1S/C47H53N7O6S/c1-26(2)31(25-40(55)59-5)45(56)53-20-10-14-37(53)43-48-33-18-16-29(22-35(33)50-43)39-24-32(28-12-8-7-9-13-28)42(61-39)30-17-19-34-36(23-30)51-44(49-34)38-15-11-21-54(38)46(57)41(27(3)4)52-47(58)60-6/h7-9,12-13,16-19,22-24,26-27,31,37-38,41H,10-11,14-15,20-21,25H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t31-,37-,38-,41-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 844.05 g/mol, XLogP of 9.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylthiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 153137594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).