methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55N7O6 — CID 158933537

About methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158933537) has the molecular formula C45H55N7O6 and a molecular weight of 789.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158933537
• Molecular Formula: C45H55N7O6
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.42
• IUPAC Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H]2C[C@@]2(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@]6(C)C[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C45H55N7O6/c1-24(2)37(49-42(55)57-7)40(53)51-33(18-44(5)20-35(44)51)31-17-30(22-46-31)28-11-9-26(10-12-28)27-13-15-29(16-14-27)32-23-47-39(48-32)34-19-45(6)21-36(45)52(34)41(54)38(25(3)4)50-43(56)58-8/h9-16,22-25,33-38H,17-21H2,1-8H3,(H,47,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-,37-,38-,44+,45+/m0/s1
• InChIKey: JJJCUKXZHLYAHQ-IRUSFLOPSA-N
• XLogP: 7.12
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158933537) is methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H]2C[C@@]2(C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@]6(C)C[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JJJCUKXZHLYAHQ-IRUSFLOPSA-N. The full InChI is InChI=1S/C45H55N7O6/c1-24(2)37(49-42(55)57-7)40(53)51-33(18-44(5)20-35(44)51)31-17-30(22-46-31)28-11-9-26(10-12-28)27-13-15-29(16-14-27)32-23-47-39(48-32)34-19-45(6)21-36(45)52(34)41(54)38(25(3)4)50-43(56)58-8/h9-16,22-25,33-38H,17-21H2,1-8H3,(H,47,48)(H,49,55)(H,50,56)/t33-,34-,35-,36-,37-,38-,44+,45+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 789.98 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1S,3S,5S)-3-[4-[4-[4-[2-[(1S,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158933537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).