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

C41H58N8O6 — CID 155068692

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

methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155068692) has the molecular formula C41H58N8O6 and a molecular weight of 758.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155068692
• Molecular Formula: C41H58N8O6
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.45
• IUPAC Name: methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(CCc2ccc(-c3ccc4nc(C(C)N(CCC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C41H58N8O6/c1-10-20-48(38(50)35(25(3)4)46-40(52)54-8)24-34-42-23-31(43-34)18-14-28-12-15-29(16-13-28)30-17-19-32-33(22-30)45-37(44-32)27(7)49(21-11-2)39(51)36(26(5)6)47-41(53)55-9/h12-13,15-17,19,22-23,25-27,35-36H,10-11,14,18,20-21,24H2,1-9H3,(H,42,43)(H,44,45)(H,46,52)(H,47,53)/t27?,35-,36-/m0/s1
• InChIKey: OWWDPODAXPSFIH-NWYAWLNFSA-N
• XLogP: 6.54
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155068692) is methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(CCc2ccc(-c3ccc4nc(C(C)N(CCC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

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

The InChIKey is OWWDPODAXPSFIH-NWYAWLNFSA-N. The full InChI is InChI=1S/C41H58N8O6/c1-10-20-48(38(50)35(25(3)4)46-40(52)54-8)24-34-42-23-31(43-34)18-14-28-12-15-29(16-13-28)30-17-19-32-33(22-30)45-37(44-32)27(7)49(21-11-2)39(51)36(26(5)6)47-41(53)55-9/h12-13,15-17,19,22-23,25-27,35-36H,10-11,14,18,20-21,24H2,1-9H3,(H,42,43)(H,44,45)(H,46,52)(H,47,53)/t27?,35-,36-/m0/s1.

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

methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 758.97 g/mol, XLogP of 6.54, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155068692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).