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

C41H54N8O6 — CID 71231388

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71231388) has the molecular formula C41H54N8O6 and a molecular weight of 754.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71231388
• Molecular Formula: C41H54N8O6
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)N(CC)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C41H54N8O6/c1-9-32(48(10-2)38(50)34(24(3)4)46-40(52)54-7)36-42-22-30(44-36)28-17-13-26(14-18-28)27-15-19-29(20-16-27)31-23-43-37(45-31)33-12-11-21-49(33)39(51)35(25(5)6)47-41(53)55-8/h13-20,22-25,32-35H,9-12,21H2,1-8H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t32-,33-,34?,35-/m0/s1
• InChIKey: BVMQSMNXTPVFMV-WPMKRRKKSA-N
• XLogP: 6.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71231388) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)N(CC)C(=O)C(NC(=O)OC)C(C)C.

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

The InChIKey is BVMQSMNXTPVFMV-WPMKRRKKSA-N. The full InChI is InChI=1S/C41H54N8O6/c1-9-32(48(10-2)38(50)34(24(3)4)46-40(52)54-7)36-42-22-30(44-36)28-17-13-26(14-18-28)27-15-19-29(20-16-27)31-23-43-37(45-31)33-12-11-21-49(33)39(51)35(25(5)6)47-41(53)55-8/h13-20,22-25,32-35H,9-12,21H2,1-8H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t32-,33-,34?,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 754.93 g/mol, XLogP of 6.86, 14 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-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71231388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).