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

C47H56N8O8 — CID 144506369

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

methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144506369) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144506369
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3OC3(CCCC3)O4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H56N8O8/c1-25(2)37(52-45(58)60-5)43(56)54-21-9-11-35(54)41-48-31-17-13-27(23-33(31)50-41)29-15-16-30(40-39(29)62-47(63-40)19-7-8-20-47)28-14-18-32-34(24-28)51-42(49-32)36-12-10-22-55(36)44(57)38(26(3)4)53-46(59)61-6/h13-18,23-26,35-38H,7-12,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t35?,36?,37-,38?/m0/s1
• InChIKey: XBMBXONTNFDLET-MQGXKSEGSA-N
• XLogP: 7.90
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144506369) is methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3OC3(CCCC3)O4)cc2[nH]1)C(C)C.

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

The InChIKey is XBMBXONTNFDLET-MQGXKSEGSA-N. The full InChI is InChI=1S/C47H56N8O8/c1-25(2)37(52-45(58)60-5)43(56)54-21-9-11-35(54)41-48-31-17-13-27(23-33(31)50-41)29-15-16-30(40-39(29)62-47(63-40)19-7-8-20-47)28-14-18-32-34(24-28)51-42(49-32)36-12-10-22-55(36)44(57)38(26(3)4)53-46(59)61-6/h13-18,23-26,35-38H,7-12,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t35?,36?,37-,38?/m0/s1.

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

methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 861.01 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144506369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).