[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid

C35H46N8O8 — CID 66745458

IUPAC[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid
SMILESCCC(=O)N1CCC2(CCN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)O)cc5)o4)n3)C2)C1
InChIInChI=1S/C35H46N8O8/c1-9-25(44)42-17-15-35(21-42)14-16-41(20-35)24-18-36-27(43(31(47)50-33(2,3)4)32(48)51-34(5,6)7)26(37-24)29-39-38-28(49-29)23-12-10-22(11-13-23)19-40(8)30(45)46/h10-13,18H,9,14-17,19-21H2,1-8H3,(H,45,46)
InChIKeyCLMRPKIYDMLAAS-UHFFFAOYSA-N
MW706.80 g/mol
LogP5.82
Rot. Bonds7

About [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid

[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid (PubChem CID 66745458) has the molecular formula C35H46N8O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid
PubChem CID66745458
Molecular FormulaC35H46N8O8
Molecular Weight706.80 g/mol
Exact Mass706.34
IUPAC Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid
SMILESCCC(=O)N1CCC2(CCN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)O)cc5)o4)n3)C2)C1
InChIInChI=1S/C35H46N8O8/c1-9-25(44)42-17-15-35(21-42)14-16-41(20-35)24-18-36-27(43(31(47)50-33(2,3)4)32(48)51-34(5,6)7)26(37-24)29-39-38-28(49-29)23-12-10-22(11-13-23)19-40(8)30(45)46/h10-13,18H,9,14-17,19-21H2,1-8H3,(H,45,46)
InChIKeyCLMRPKIYDMLAAS-UHFFFAOYSA-N
XLogP5.82
TPSA184.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid with MolForge

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Related Compounds

(1R,5S)-3-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-ethyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66745510
tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 91221372
tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66744152
tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
CID 58070511
1-[4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]propan-1-one
CID 159627603
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl N-[[4-[5-[3-amino-6-[(3S)-3-fluoro-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-methylcarbamate
CID 175862440
1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
CID 162033773
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66745858
tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate
CID 91329530
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
CID 141415409

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid?
The IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid (CID 66745458) is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid is CCC(=O)N1CCC2(CCN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)O)cc5)o4)n3)C2)C1.
What is the InChIKey of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid?
The InChIKey is CLMRPKIYDMLAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O8/c1-9-25(44)42-17-15-35(21-42)14-16-41(20-35)24-18-36-27(43(31(47)50-33(2,3)4)32(48)51-34(5,6)7)26(37-24)29-39-38-28(49-29)23-12-10-22(11-13-23)19-40(8)30(45)46/h10-13,18H,9,14-17,19-21H2,1-8H3,(H,45,46).
What are the key properties of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid?
[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid has a molecular weight of 706.80 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 66745458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).