methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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

C46H59N9O7 — CID 58313126

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(C)=O)CC2)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
InChIInChI=1S/C46H59N9O7/c1-27(2)38(51-44(59)61-6)42(57)54-20-8-9-36(54)40-47-24-34(49-40)32-14-10-30(11-15-32)31-12-16-33(17-13-31)35-25-48-41(50-35)37-23-46(18-21-53(22-19-46)29(5)56)26-55(37)43(58)39(28(3)4)52-45(60)62-7/h10-17,24-25,27-28,36-39H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t36-,37?,38-,39-/m0/s1
InChIKeyCFVDPLHWBFVJRE-JMMADWMLSA-N
MW850.03 g/mol
LogP6.46
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 58313126) has the molecular formula C46H59N9O7 and a molecular weight of 850.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 CID58313126
Molecular FormulaC46H59N9O7
Molecular Weight850.03 g/mol
Exact Mass849.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(C)=O)CC2)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
InChIInChI=1S/C46H59N9O7/c1-27(2)38(51-44(59)61-6)42(57)54-20-8-9-36(54)40-47-24-34(49-40)32-14-10-30(11-15-32)31-12-16-33(17-13-31)35-25-48-41(50-35)37-23-46(18-21-53(22-19-46)29(5)56)26-55(37)43(58)39(28(3)4)52-45(60)62-7/h10-17,24-25,27-28,36-39H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t36-,37?,38-,39-/m0/s1
InChIKeyCFVDPLHWBFVJRE-JMMADWMLSA-N
XLogP6.46
TPSA194.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 58313126) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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(CCN(C(C)=O)CC2)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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 CFVDPLHWBFVJRE-JMMADWMLSA-N. The full InChI is InChI=1S/C46H59N9O7/c1-27(2)38(51-44(59)61-6)42(57)54-20-8-9-36(54)40-47-24-34(49-40)32-14-10-30(11-15-32)31-12-16-33(17-13-31)35-25-48-41(50-35)37-23-46(18-21-53(22-19-46)29(5)56)26-55(37)43(58)39(28(3)4)52-45(60)62-7/h10-17,24-25,27-28,36-39H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t36-,37?,38-,39-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 850.03 g/mol, XLogP of 6.46, 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-[8-acetyl-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 58313126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).