methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C45H56N8O6 — CID 53379066

About methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 53379066) has the molecular formula C45H56N8O6 and a molecular weight of 804.99 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 53379066
• Molecular Formula: C45H56N8O6
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.43
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](CCC(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(C)C)NC(=O)OC)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C45H56N8O6/c1-26(2)11-18-34(50-44(56)58-5)42(54)52-21-7-9-38(52)40-46-32-19-16-30(24-35(32)48-40)28-12-14-29(15-13-28)31-17-20-33-36(25-31)49-41(47-33)39-10-8-22-53(39)43(55)37(23-27(3)4)51-45(57)59-6/h12-17,19-20,24-27,34,37-39H,7-11,18,21-23H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t34-,37-,38+,39+/m1/s1
• InChIKey: UVSTUCLYIIRMPE-SHXIRGNQSA-N
• XLogP: 8.03
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
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-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 53379066) is methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)N[C@H](CCC(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(C)C)NC(=O)OC)[nH]c5c4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is UVSTUCLYIIRMPE-SHXIRGNQSA-N. The full InChI is InChI=1S/C45H56N8O6/c1-26(2)11-18-34(50-44(56)58-5)42(54)52-21-7-9-38(52)40-46-32-19-16-30(24-35(32)48-40)28-12-14-29(15-13-28)31-17-20-33-36(25-31)49-41(47-33)39-10-8-22-53(39)43(55)37(23-27(3)4)51-45(57)59-6/h12-17,19-20,24-27,34,37-39H,7-11,18,21-23H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t34-,37-,38+,39+/m1/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 804.99 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 53379066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).