(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

C92H143N17O19S6 — CID 160518947

IUPAC(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
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2.CCC[C@H](N)C(O)C(=O)NC1CC1.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCCCS2.O.O=C(O)c1cnccn1
InChIInChI=1S/C28H41N5O5S2.C27H39N5O5S2.C23H39N3O4S2.C9H18N2O2.C5H4N2O2.H2O/c1-27(2,3)22(25(36)33-17-28(39-13-8-14-40-28)15-20(33)26(37)38-4)32-24(35)21(18-9-6-5-7-10-18)31-23(34)19-16-29-11-12-30-19;1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18;1-22(2,3)18(25-19(27)17(24)15-9-6-5-7-10-15)20(28)26-14-23(31-11-8-12-32-23)13-16(26)21(29)30-4;1-2-3-7(10)8(12)9(13)11-6-4-5-6;8-5(9)4-3-6-1-2-7-4;/h11-12,16,18,20-22H,5-10,13-15,17H2,1-4H3,(H,31,34)(H,32,35);10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37);15-18H,5-14,24H2,1-4H3,(H,25,27);6-8,12H,2-5,10H2,1H3,(H,11,13);1-3H,(H,8,9);1H2/t20-,21-,22+;19-,20-,21+;16-,17-,18+;7-,8?;;/m0000../s1
InChIKeyOVNHPLVVZSSWII-XADUNICSSA-N
MW1983.66 g/mol
LogP7.83
Rot. Bonds25

About (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

(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 (PubChem CID 160518947) has the molecular formula C92H143N17O19S6 and a molecular weight of 1983.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160518947
Molecular FormulaC92H143N17O19S6
Molecular Weight1983.66 g/mol
Exact Mass1981.91
IUPAC Name(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
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2.CCC[C@H](N)C(O)C(=O)NC1CC1.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCCCS2.O.O=C(O)c1cnccn1
InChIInChI=1S/C28H41N5O5S2.C27H39N5O5S2.C23H39N3O4S2.C9H18N2O2.C5H4N2O2.H2O/c1-27(2,3)22(25(36)33-17-28(39-13-8-14-40-28)15-20(33)26(37)38-4)32-24(35)21(18-9-6-5-7-10-18)31-23(34)19-16-29-11-12-30-19;1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18;1-22(2,3)18(25-19(27)17(24)15-9-6-5-7-10-15)20(28)26-14-23(31-11-8-12-32-23)13-16(26)21(29)30-4;1-2-3-7(10)8(12)9(13)11-6-4-5-6;8-5(9)4-3-6-1-2-7-4;/h11-12,16,18,20-22H,5-10,13-15,17H2,1-4H3,(H,31,34)(H,32,35);10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37);15-18H,5-14,24H2,1-4H3,(H,25,27);6-8,12H,2-5,10H2,1H3,(H,11,13);1-3H,(H,8,9);1H2/t20-,21-,22+;19-,20-,21+;16-,17-,18+;7-,8?;;/m0000../s1
InChIKeyOVNHPLVVZSSWII-XADUNICSSA-N
XLogP7.83
TPSA543.84 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.66
LogP ≤ 57.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2.CCC[C@H](N)C(O)C(=O)NC1CC1.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCCCS2.O.O=C(O)c1cnccn1.
What is the InChIKey of (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?
The InChIKey is OVNHPLVVZSSWII-XADUNICSSA-N. The full InChI is InChI=1S/C28H41N5O5S2.C27H39N5O5S2.C23H39N3O4S2.C9H18N2O2.C5H4N2O2.H2O/c1-27(2,3)22(25(36)33-17-28(39-13-8-14-40-28)15-20(33)26(37)38-4)32-24(35)21(18-9-6-5-7-10-18)31-23(34)19-16-29-11-12-30-19;1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18;1-22(2,3)18(25-19(27)17(24)15-9-6-5-7-10-15)20(28)26-14-23(31-11-8-12-32-23)13-16(26)21(29)30-4;1-2-3-7(10)8(12)9(13)11-6-4-5-6;8-5(9)4-3-6-1-2-7-4;/h11-12,16,18,20-22H,5-10,13-15,17H2,1-4H3,(H,31,34)(H,32,35);10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37);15-18H,5-14,24H2,1-4H3,(H,25,27);6-8,12H,2-5,10H2,1H3,(H,11,13);1-3H,(H,8,9);1H2/t20-,21-,22+;19-,20-,21+;16-,17-,18+;7-,8?;;/m0000../s1.
What are the key properties of (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?
(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 has a molecular weight of 1983.66 g/mol, XLogP of 7.83, 25 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160518947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).