methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C44H60N8O6 — CID 129022372

About methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129022372) has the molecular formula C44H60N8O6 and a molecular weight of 797.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129022372
• Molecular Formula: C44H60N8O6
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.46
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)N(C(=O)C(NC(=O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C44H60N8O6/c1-11-35(52(27(6)7)42(54)38(26(4)5)50-44(56)58-10)39-45-23-33(47-39)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-24-46-40(48-34)36-22-28(8)20-21-51(36)41(53)37(25(2)3)49-43(55)57-9/h12-19,23-28,35-38H,11,20-22H2,1-10H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t28-,35+,36+,37+,38?/m1/s1
• InChIKey: NBYMUSHACUJHIY-LQCHLELZSA-N
• XLogP: 7.88
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129022372) is methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)N(C(=O)C(NC(=O)OC)C(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NBYMUSHACUJHIY-LQCHLELZSA-N. The full InChI is InChI=1S/C44H60N8O6/c1-11-35(52(27(6)7)42(54)38(26(4)5)50-44(56)58-10)39-45-23-33(47-39)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-24-46-40(48-34)36-22-28(8)20-21-51(36)41(53)37(25(2)3)49-43(55)57-9/h12-19,23-28,35-38H,11,20-22H2,1-10H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t28-,35+,36+,37+,38?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 797.01 g/mol, XLogP of 7.88, 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-[[(1S)-1-[5-[4-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129022372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).