(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C21H32N4O4S — CID 118720296

IUPAC(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1[C@H](C(=O)Nc2ncc(C)s2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N4O4S/c1-3-4-7-16(12-24(29)13-26)20(28)25-17-9-6-5-8-15(17)10-18(25)19(27)23-21-22-11-14(2)30-21/h11,13,15-18,29H,3-10,12H2,1-2H3,(H,22,23,27)/t15-,16-,17+,18+/m1/s1
InChIKeyIJANCJSUZLRSBN-BDXSIMOUSA-N
MW436.58 g/mol
LogP3.20
Rot. Bonds9

About (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 118720296) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID118720296
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1[C@H](C(=O)Nc2ncc(C)s2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N4O4S/c1-3-4-7-16(12-24(29)13-26)20(28)25-17-9-6-5-8-15(17)10-18(25)19(27)23-21-22-11-14(2)30-21/h11,13,15-18,29H,3-10,12H2,1-2H3,(H,22,23,27)/t15-,16-,17+,18+/m1/s1
InChIKeyIJANCJSUZLRSBN-BDXSIMOUSA-N
XLogP3.20
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 118720296) is (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1[C@H](C(=O)Nc2ncc(C)s2)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is IJANCJSUZLRSBN-BDXSIMOUSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-3-4-7-16(12-24(29)13-26)20(28)25-17-9-6-5-8-15(17)10-18(25)19(27)23-21-22-11-14(2)30-21/h11,13,15-18,29H,3-10,12H2,1-2H3,(H,22,23,27)/t15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 118720296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).