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

C40H48N8O6 — CID 59481518

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 59481518) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 59481518
• Molecular Formula: C40H48N8O6
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C40H48N8O6/c1-6-9-29(45-39(51)53-4)37(49)47-20-8-11-33(47)36-42-28-19-16-26(22-30(28)43-36)13-12-25-14-17-27(18-15-25)31-23-41-35(44-31)32-10-7-21-48(32)38(50)34(24(2)3)46-40(52)54-5/h14-19,22-24,29,32-34H,6-11,20-21H2,1-5H3,(H,41,44)(H,42,43)(H,45,51)(H,46,52)/t29-,32-,33-,34+/m0/s1
• InChIKey: STUWXOGSVPFDAS-TUONYQKMSA-N
• XLogP: 5.59
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 59481518) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1.

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

The InChIKey is STUWXOGSVPFDAS-TUONYQKMSA-N. The full InChI is InChI=1S/C40H48N8O6/c1-6-9-29(45-39(51)53-4)37(49)47-20-8-11-33(47)36-42-28-19-16-26(22-30(28)43-36)13-12-25-14-17-27(18-15-25)31-23-41-35(44-31)32-10-7-21-48(32)38(50)34(24(2)3)46-40(52)54-5/h14-19,22-24,29,32-34H,6-11,20-21H2,1-5H3,(H,41,44)(H,42,43)(H,45,51)(H,46,52)/t29-,32-,33-,34+/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 736.87 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).