methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H60N8O6S2 — CID 86292795

About methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86292795) has the molecular formula C48H60N8O6S2 and a molecular weight of 909.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86292795
• Molecular Formula: C48H60N8O6S2
• Molecular Weight: 909.19 g/mol
• Exact Mass: 908.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3sc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3CC3(CCCC3)CC4)s2)[nH]1)C(C)C
• InChI: InChI=1S/C48H60N8O6S2/c1-26(2)38(53-46(59)61-5)44(57)55-21-9-11-34(55)42-49-25-33(52-42)36-15-16-37(63-36)41-30-24-48(18-7-8-19-48)20-17-29(30)40(64-41)28-13-14-31-32(23-28)51-43(50-31)35-12-10-22-56(35)45(58)39(27(3)4)54-47(60)62-6/h13-16,23,25-27,34-35,38-39H,7-12,17-22,24H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t34-,35-,38-,39+/m0/s1
• InChIKey: QFYKXCIDQPLJDY-UUPVYZINSA-N
• XLogP: 9.55
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.19
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86292795) is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3sc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3CC3(CCCC3)CC4)s2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QFYKXCIDQPLJDY-UUPVYZINSA-N. The full InChI is InChI=1S/C48H60N8O6S2/c1-26(2)38(53-46(59)61-5)44(57)55-21-9-11-34(55)42-49-25-33(52-42)36-15-16-37(63-36)41-30-24-48(18-7-8-19-48)20-17-29(30)40(64-41)28-13-14-31-32(23-28)51-43(50-31)35-12-10-22-56(35)45(58)39(27(3)4)54-47(60)62-6/h13-16,23,25-27,34-35,38-39H,7-12,17-22,24H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t34-,35-,38-,39+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.19 g/mol, XLogP of 9.55, 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-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydro-4H-2-benzothiophene-6,1'-cyclopentane]-1-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86292795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).