N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide

C19H28N2O4S — CID 56866623

IUPACN-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide
SMILESCc1sc(NC(=O)C(C)C)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1C
InChIInChI=1S/C19H28N2O4S/c1-9(2)17(24)20-18-16(10(3)11(4)26-18)19(25)21-7-12-5-14(22)15(23)6-13(12)8-21/h9,12-15,22-23H,5-8H2,1-4H3,(H,20,24)/t12-,13+,14-,15-/m0/s1
InChIKeyYQQOBYVGRLOURV-XGUBFFRZSA-N
MW380.51 g/mol
LogP2.16
Rot. Bonds3

About N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide

N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide (PubChem CID 56866623) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide
PubChem CID56866623
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide
SMILESCc1sc(NC(=O)C(C)C)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1C
InChIInChI=1S/C19H28N2O4S/c1-9(2)17(24)20-18-16(10(3)11(4)26-18)19(25)21-7-12-5-14(22)15(23)6-13(12)8-21/h9,12-15,22-23H,5-8H2,1-4H3,(H,20,24)/t12-,13+,14-,15-/m0/s1
InChIKeyYQQOBYVGRLOURV-XGUBFFRZSA-N
XLogP2.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[3-(3-hydroxyazetidine-1-carbonyl)-4,5-dimethylthiophen-2-yl]cyclopropanecarboxamide
CID 71915949
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
N-[4,5-dimethyl-3-(morpholine-4-carbonyl)thiophen-2-yl]benzamide
CID 833851
N-[4,5-dimethyl-3-(piperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 39161677
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 114679422
2-[(2,2-diphenylacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 1318924
2-(2-ethylhexanoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 4195204
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 40955255
N-[4,5-dimethyl-3-(piperazine-1-carbonyl)thiophen-2-yl]furan-2-carboxamide
CID 39161723
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 104959521
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone
CID 56866125

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide?
The IUPAC name of N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide (CID 56866623) is N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide is Cc1sc(NC(=O)C(C)C)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1C.
What is the InChIKey of N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide?
The InChIKey is YQQOBYVGRLOURV-XGUBFFRZSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-9(2)17(24)20-18-16(10(3)11(4)26-18)19(25)21-7-12-5-14(22)15(23)6-13(12)8-21/h9,12-15,22-23H,5-8H2,1-4H3,(H,20,24)/t12-,13+,14-,15-/m0/s1.
What are the key properties of N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide?
N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide has a molecular weight of 380.51 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl]-2-methylpropanamide is sourced from PubChem (CID 56866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).