methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N9O7 — CID 58313080

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313080) has the molecular formula C44H55N9O7 and a molecular weight of 821.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313080
• Molecular Formula: C44H55N9O7
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)CN(C(C)=O)C2)C(C)C
• InChI: InChI=1S/C44H55N9O7/c1-25(2)36(49-42(57)59-6)40(55)52-18-8-9-34(52)38-45-20-32(47-38)30-14-10-28(11-15-30)29-12-16-31(17-13-29)33-21-46-39(48-33)35-19-44(22-51(23-44)27(5)54)24-53(35)41(56)37(26(3)4)50-43(58)60-7/h10-17,20-21,25-26,34-37H,8-9,18-19,22-24H2,1-7H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t34-,35?,36-,37-/m0/s1
• InChIKey: YWRGEKUPOVKWHV-KXGVLIAMSA-N
• XLogP: 5.68
• TPSA: 194.95 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	821.98
LogP ≤ 5	5.68
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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313080) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)CN(C(C)=O)C2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YWRGEKUPOVKWHV-KXGVLIAMSA-N. The full InChI is InChI=1S/C44H55N9O7/c1-25(2)36(49-42(57)59-6)40(55)52-18-8-9-34(52)38-45-20-32(47-38)30-14-10-28(11-15-30)29-12-16-31(17-13-29)33-21-46-39(48-33)35-19-44(22-51(23-44)27(5)54)24-53(35)41(56)37(26(3)4)50-43(58)60-7/h10-17,20-21,25-26,34-37H,8-9,18-19,22-24H2,1-7H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t34-,35?,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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 821.98 g/mol, XLogP of 5.68, 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-acetyl-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-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 58313080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).