methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H56N8O7 — CID 58313143

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313143) has the molecular formula C44H56N8O7 and a molecular weight of 808.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313143
• Molecular Formula: C44H56N8O7
• Molecular Weight: 808.98 g/mol
• Exact Mass: 808.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCOCC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H56N8O7/c1-26(2)36(49-42(55)57-5)40(53)51-19-7-8-34(51)38-45-23-32(47-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-24-46-39(48-33)35-22-44(17-20-59-21-18-44)25-52(35)41(54)37(27(3)4)50-43(56)58-6/h9-16,23-24,26-27,34-37H,7-8,17-22,25H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t34-,35?,36-,37-/m0/s1
• InChIKey: JVBWSVPKKDDELW-KXGVLIAMSA-N
• XLogP: 6.63
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.98
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313143) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCOCC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JVBWSVPKKDDELW-KXGVLIAMSA-N. The full InChI is InChI=1S/C44H56N8O7/c1-26(2)36(49-42(55)57-5)40(53)51-19-7-8-34(51)38-45-23-32(47-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-24-46-39(48-33)35-22-44(17-20-59-21-18-44)25-52(35)41(54)37(27(3)4)50-43(56)58-6/h9-16,23-24,26-27,34-37H,7-8,17-22,25H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t34-,35?,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.98 g/mol, XLogP of 6.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).