(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C28H42N6O5S — CID 171593814

IUPAC(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2nncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C28H42N6O5S/c1-17(39-12-18-8-6-5-7-9-18)21(23(36)29-4)31-22(35)20-11-33(26(38)24-32-30-16-40-24)13-28(20)14-34(15-28)25(37)19-10-27(19,2)3/h16-21H,5-15H2,1-4H3,(H,29,36)(H,31,35)/t17-,19-,20+,21+/m1/s1
InChIKeyBVKYFPFLGHRDMP-PBASOCQRSA-N
MW574.75 g/mol
LogP1.70
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593814) has the molecular formula C28H42N6O5S and a molecular weight of 574.75 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593814
Molecular FormulaC28H42N6O5S
Molecular Weight574.75 g/mol
Exact Mass574.29
IUPAC Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2nncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C28H42N6O5S/c1-17(39-12-18-8-6-5-7-9-18)21(23(36)29-4)31-22(35)20-11-33(26(38)24-32-30-16-40-24)13-28(20)14-34(15-28)25(37)19-10-27(19,2)3/h16-21H,5-15H2,1-4H3,(H,29,36)(H,31,35)/t17-,19-,20+,21+/m1/s1
InChIKeyBVKYFPFLGHRDMP-PBASOCQRSA-N
XLogP1.70
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Related Compounds

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593764
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593859
(5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 170758180
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604870
(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
(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)-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
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)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594068
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594227
1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid
CID 164604415
N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide
CID 170758173

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593814) is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2nncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1CCCCC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is BVKYFPFLGHRDMP-PBASOCQRSA-N. The full InChI is InChI=1S/C28H42N6O5S/c1-17(39-12-18-8-6-5-7-9-18)21(23(36)29-4)31-22(35)20-11-33(26(38)24-32-30-16-40-24)13-28(20)14-34(15-28)25(37)19-10-27(19,2)3/h16-21H,5-15H2,1-4H3,(H,29,36)(H,31,35)/t17-,19-,20+,21+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3,4-thiadiazole-2-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).