methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H56N8O6 — CID 155068669

About methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155068669) has the molecular formula C42H56N8O6 and a molecular weight of 768.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155068669
• Molecular Formula: C42H56N8O6
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.43
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C(C)c1nc2ccc(-c3ccc(C#Cc4cnc([C@H](C)N(CCC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H56N8O6/c1-11-21-49(39(51)35(25(3)4)47-41(53)55-9)27(7)37-43-24-32(44-37)19-15-29-13-16-30(17-14-29)31-18-20-33-34(23-31)46-38(45-33)28(8)50(22-12-2)40(52)36(26(5)6)48-42(54)56-10/h13-14,16-18,20,23-28,35-36H,11-12,21-22H2,1-10H3,(H,43,44)(H,45,46)(H,47,53)(H,48,54)/t27-,28?,35-,36-/m0/s1
• InChIKey: PQJZTBDYZLVVEY-DPNLPXRTSA-N
• XLogP: 6.71
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	6.71
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-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155068669) is methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C(C)c1nc2ccc(-c3ccc(C#Cc4cnc([C@H](C)N(CCC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1.

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

The InChIKey is PQJZTBDYZLVVEY-DPNLPXRTSA-N. The full InChI is InChI=1S/C42H56N8O6/c1-11-21-49(39(51)35(25(3)4)47-41(53)55-9)27(7)37-43-24-32(44-37)19-15-29-13-16-30(17-14-29)31-18-20-33-34(23-31)46-38(45-33)28(8)50(22-12-2)40(52)36(26(5)6)48-42(54)56-10/h13-14,16-18,20,23-28,35-36H,11-12,21-22H2,1-10H3,(H,43,44)(H,45,46)(H,47,53)(H,48,54)/t27-,28?,35-,36-/m0/s1.

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

methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 768.96 g/mol, XLogP of 6.71, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155068669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).