(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid

C26H36N6O6S — CID 59721496

IUPAC(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)NC(=O)CS2
InChIInChI=1S/C26H36N6O6S/c1-25(2,3)20(23(36)32-14-26(11-17(32)24(37)38)31-18(33)13-39-26)30-22(35)19(15-7-5-4-6-8-15)29-21(34)16-12-27-9-10-28-16/h9-10,12,15,17,19-20H,4-8,11,13-14H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,19-,20?,26?/m0/s1
InChIKeySZHQPJJVCGPVBN-KGYBWOFOSA-N
MW560.68 g/mol
LogP0.93
Rot. Bonds7

About (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 59721496) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid
PubChem CID59721496
Molecular FormulaC26H36N6O6S
Molecular Weight560.68 g/mol
Exact Mass560.24
IUPAC Name(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)NC(=O)CS2
InChIInChI=1S/C26H36N6O6S/c1-25(2,3)20(23(36)32-14-26(11-17(32)24(37)38)31-18(33)13-39-26)30-22(35)19(15-7-5-4-6-8-15)29-21(34)16-12-27-9-10-28-16/h9-10,12,15,17,19-20H,4-8,11,13-14H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,19-,20?,26?/m0/s1
InChIKeySZHQPJJVCGPVBN-KGYBWOFOSA-N
XLogP0.93
TPSA170.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58699798
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70828067
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 172907158
(3S,3aS,6aR)-2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 66656972
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
CID 11331646
4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 69266188
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid;methyl (3S)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;methyl (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;pyrazine-2-carboxylic acid;hydrate
CID 160518947
7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide
CID 89271270
(3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
CID 59024880
1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid
CID 66877105

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid (CID 59721496) is (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)NC(=O)CS2.
What is the InChIKey of (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is SZHQPJJVCGPVBN-KGYBWOFOSA-N. The full InChI is InChI=1S/C26H36N6O6S/c1-25(2,3)20(23(36)32-14-26(11-17(32)24(37)38)31-18(33)13-39-26)30-22(35)19(15-7-5-4-6-8-15)29-21(34)16-12-27-9-10-28-16/h9-10,12,15,17,19-20H,4-8,11,13-14H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,19-,20?,26?/m0/s1.
What are the key properties of (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 59721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).