methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H55ClN8O7 — CID 53250359

About methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 53250359) has the molecular formula C44H55ClN8O7 and a molecular weight of 843.43 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 53250359
• Molecular Formula: C44H55ClN8O7
• Molecular Weight: 843.43 g/mol
• Exact Mass: 842.39
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H55ClN8O7/c1-24(2)35(49-43(56)58-5)41(54)52-22-25(3)19-33(52)39-46-21-32(47-39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)36-38(45)51-40(48-36)34-20-26(4)23-53(34)42(55)37(50-44(57)59-6)31-15-17-60-18-16-31/h7-14,21,24-26,31,33-35,37H,15-20,22-23H2,1-6H3,(H,46,47)(H,48,51)(H,49,56)(H,50,57)/t25-,26-,33-,34-,35-,37-/m0/s1
• InChIKey: BBIQJJFEAWSIRH-KAQSPFMMSA-N
• XLogP: 7.14
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.43
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 53250359) is methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is BBIQJJFEAWSIRH-KAQSPFMMSA-N. The full InChI is InChI=1S/C44H55ClN8O7/c1-24(2)35(49-43(56)58-5)41(54)52-22-25(3)19-33(52)39-46-21-32(47-39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)36-38(45)51-40(48-36)34-20-26(4)23-53(34)42(55)37(50-44(57)59-6)31-15-17-60-18-16-31/h7-14,21,24-26,31,33-35,37H,15-20,22-23H2,1-6H3,(H,46,47)(H,48,51)(H,49,56)(H,50,57)/t25-,26-,33-,34-,35-,37-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 843.43 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 53250359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).