methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H56N8O6 — CID 58316259

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316259) has the molecular formula C44H56N8O6 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316259
• Molecular Formula: C44H56N8O6
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CCC3)[nH]1)C(C)C
• InChI: InChI=1S/C44H56N8O6/c1-25(2)36(49-42(55)57-6)39(53)51-21-9-13-35(51)38-45-24-34(47-38)32-19-18-29(30-11-8-12-31(30)32)27-14-16-28(17-15-27)33-23-46-41(48-33)44(5)20-10-22-52(44)40(54)37(26(3)4)50-43(56)58-7/h14-19,23-26,35-37H,8-13,20-22H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,44-/m0/s1
• InChIKey: GNBLNKYGZMDASR-DZBOJJFSSA-N
• XLogP: 6.88
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316259) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CCC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GNBLNKYGZMDASR-DZBOJJFSSA-N. The full InChI is InChI=1S/C44H56N8O6/c1-25(2)36(49-42(55)57-6)39(53)51-21-9-13-35(51)38-45-24-34(47-38)32-19-18-29(30-11-8-12-31(30)32)27-14-16-28(17-15-27)33-23-46-41(48-33)44(5)20-10-22-52(44)40(54)37(26(3)4)50-43(56)58-7/h14-19,23-26,35-37H,8-13,20-22H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.98 g/mol, XLogP of 6.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).