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

C44H54Cl2N8O7 — CID 53252430

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 53252430) has the molecular formula C44H54Cl2N8O7 and a molecular weight of 877.87 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 53252430
• Molecular Formula: C44H54Cl2N8O7
• Molecular Weight: 877.87 g/mol
• Exact Mass: 876.35
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C44H54Cl2N8O7/c1-23(2)33(49-43(57)59-5)41(55)53-24(3)7-17-31(53)39-47-34(37(45)51-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)35-38(46)52-40(48-35)32-18-8-25(4)54(32)42(56)36(50-44(58)60-6)30-19-21-61-22-20-30/h9-16,23-25,30-33,36H,7-8,17-22H2,1-6H3,(H,47,51)(H,48,52)(H,49,57)(H,50,58)/t24-,25-,31-,32-,33-,36-/m0/s1
• InChIKey: XFQWRVQCGRVXFN-MRBZQLHWSA-N
• XLogP: 8.08
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.87
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 53252430) is methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

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

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

The InChIKey is XFQWRVQCGRVXFN-MRBZQLHWSA-N. The full InChI is InChI=1S/C44H54Cl2N8O7/c1-23(2)33(49-43(57)59-5)41(55)53-24(3)7-17-31(53)39-47-34(37(45)51-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)35-38(46)52-40(48-35)32-18-8-25(4)54(32)42(56)36(50-44(58)60-6)30-19-21-61-22-20-30/h9-16,23-25,30-33,36H,7-8,17-22H2,1-6H3,(H,47,51)(H,48,52)(H,49,57)(H,50,58)/t24-,25-,31-,32-,33-,36-/m0/s1.

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 877.87 g/mol, XLogP of 8.08, 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,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 53252430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).