methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

C42H48Cl2N8O7 — CID 129022579

About methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 129022579) has the molecular formula C42H48Cl2N8O7 and a molecular weight of 847.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 129022579
• Molecular Formula: C42H48Cl2N8O7
• Molecular Weight: 847.80 g/mol
• Exact Mass: 846.30
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCC(C)N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
• InChI: InChI=1S/C42H48Cl2N8O7/c1-21-5-14-29(51(21)40(54)34(48-42(56)58-4)27-15-17-59-18-16-27)37-46-32(35(43)49-37)25-10-6-23(7-11-25)24-8-12-26(13-9-24)33-36(44)50-38(47-33)31-20-28-19-30(28)52(31)39(53)22(2)45-41(55)57-3/h6-13,21-22,27-31,34H,5,14-20H2,1-4H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)/t21?,22-,28?,29-,30+,31-,34-/m0/s1
• InChIKey: AFQOIIRNCBPEHY-ALTCPRGSSA-N
• XLogP: 7.05
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.80
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (CID 129022579) is methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCC(C)N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is AFQOIIRNCBPEHY-ALTCPRGSSA-N. The full InChI is InChI=1S/C42H48Cl2N8O7/c1-21-5-14-29(51(21)40(54)34(48-42(56)58-4)27-15-17-59-18-16-27)37-46-32(35(43)49-37)25-10-6-23(7-11-25)24-8-12-26(13-9-24)33-36(44)50-38(47-33)31-20-28-19-30(28)52(31)39(53)22(2)45-41(55)57-3/h6-13,21-22,27-31,34H,5,14-20H2,1-4H3,(H,45,55)(H,46,49)(H,47,50)(H,48,56)/t21?,22-,28?,29-,30+,31-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 847.80 g/mol, XLogP of 7.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129022579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).