(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C30H37F3N6O5 — CID 164603969

IUPAC(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2)CC12CN(C(=O)CC1CC1)C2)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H37F3N6O5/c1-19(44-14-21-6-4-3-5-7-21)25(27(42)34-2)36-26(41)23-13-37(28(43)22-11-35-39(12-22)18-30(31,32)33)15-29(23)16-38(17-29)24(40)10-20-8-9-20/h3-7,11-12,19-20,23,25H,8-10,13-18H2,1-2H3,(H,34,42)(H,36,41)/t19-,23+,25+/m1/s1
InChIKeyVWYDIUHMRDXALV-VPHKFGTKSA-N
MW618.66 g/mol
LogP1.98
Rot. Bonds11

About (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164603969) has the molecular formula C30H37F3N6O5 and a molecular weight of 618.66 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164603969
Molecular FormulaC30H37F3N6O5
Molecular Weight618.66 g/mol
Exact Mass618.28
IUPAC Name(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2)CC12CN(C(=O)CC1CC1)C2)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H37F3N6O5/c1-19(44-14-21-6-4-3-5-7-21)25(27(42)34-2)36-26(41)23-13-37(28(43)22-11-35-39(12-22)18-30(31,32)33)15-29(23)16-38(17-29)24(40)10-20-8-9-20/h3-7,11-12,19-20,23,25H,8-10,13-18H2,1-2H3,(H,34,42)(H,36,41)/t19-,23+,25+/m1/s1
InChIKeyVWYDIUHMRDXALV-VPHKFGTKSA-N
XLogP1.98
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.66
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Related Compounds

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604269
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593965
(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2-fluoro-2-methylpropanoyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604081
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604615
(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604850
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594243
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604865
(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604102
tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate
CID 164604119
N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593743
7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594173
(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604635

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164603969) is (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2)CC12CN(C(=O)CC1CC1)C2)[C@@H](C)OCc1ccccc1.
What is the InChIKey of (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is VWYDIUHMRDXALV-VPHKFGTKSA-N. The full InChI is InChI=1S/C30H37F3N6O5/c1-19(44-14-21-6-4-3-5-7-21)25(27(42)34-2)36-26(41)23-13-37(28(43)22-11-35-39(12-22)18-30(31,32)33)15-29(23)16-38(17-29)24(40)10-20-8-9-20/h3-7,11-12,19-20,23,25H,8-10,13-18H2,1-2H3,(H,34,42)(H,36,41)/t19-,23+,25+/m1/s1.
What are the key properties of (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-cyclopropylacetyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-[1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).