N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide

C20H36N2O2S — CID 70892607

IUPACN-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide
SMILESCC1C[C@@H]2CC(NC(=O)CCCCNS(=O)C(C)(C)C)CC=C2C1C
InChIInChI=1S/C20H36N2O2S/c1-14-12-16-13-17(9-10-18(16)15(14)2)22-19(23)8-6-7-11-21-25(24)20(3,4)5/h10,14-17,21H,6-9,11-13H2,1-5H3,(H,22,23)/t14?,15?,16-,17?,25?/m1/s1
InChIKeyKUVSRZHNDCNWQR-YVWNKQEXSA-N
MW368.59 g/mol
LogP3.71
Rot. Bonds7

About N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide

N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide (PubChem CID 70892607) has the molecular formula C20H36N2O2S and a molecular weight of 368.59 g/mol. Its IUPAC name is N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide
PubChem CID70892607
Molecular FormulaC20H36N2O2S
Molecular Weight368.59 g/mol
Exact Mass368.25
IUPAC NameN-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide
SMILESCC1C[C@@H]2CC(NC(=O)CCCCNS(=O)C(C)(C)C)CC=C2C1C
InChIInChI=1S/C20H36N2O2S/c1-14-12-16-13-17(9-10-18(16)15(14)2)22-19(23)8-6-7-11-21-25(24)20(3,4)5/h10,14-17,21H,6-9,11-13H2,1-5H3,(H,22,23)/t14?,15?,16-,17?,25?/m1/s1
InChIKeyKUVSRZHNDCNWQR-YVWNKQEXSA-N
XLogP3.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027250
N-[(1E)-1-(2-methylcyclopentylidene)pentan-3-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892579
N-[(3aR)-2,4-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(methylamino)pentanamide
CID 70974378
5-(tert-butylsulfinylamino)-N-[(1S)-4-ethylcyclohex-3-en-1-yl]pentanamide
CID 70974461
5-(tert-butylsulfinylamino)-N-(5-methyl-4-propylcyclohex-3-en-1-yl)pentanamide
CID 70974482
N-(4-cyclohexylcyclohex-3-en-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974499
5-(tert-butylsulfinylamino)-N-(1,2-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)pentanamide
CID 71040281
N-(4,5-dimethyl-1,2,3,3a,4,6-hexahydroinden-5-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 71040377
5-(tert-butylsulfinylamino)-N-[(4S)-4,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040475
5-(tert-butylsulfonylamino)-N-[(5R)-1,2,3-trimethyl-2,3,5,6-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040479
N-[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-4-(propan-2-ylsulfanylamino)cyclohex-3-ene-1-carboxamide
CID 89073752
N-[5-(3-methylcyclopentyl)pent-1-en-3-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89073894

Frequently Asked Questions

What is the IUPAC name of N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide?
The IUPAC name of N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide (CID 70892607) is N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide.
What is the SMILES notation for N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide?
The canonical SMILES for N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide is CC1C[C@@H]2CC(NC(=O)CCCCNS(=O)C(C)(C)C)CC=C2C1C.
What is the InChIKey of N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide?
The InChIKey is KUVSRZHNDCNWQR-YVWNKQEXSA-N. The full InChI is InChI=1S/C20H36N2O2S/c1-14-12-16-13-17(9-10-18(16)15(14)2)22-19(23)8-6-7-11-21-25(24)20(3,4)5/h10,14-17,21H,6-9,11-13H2,1-5H3,(H,22,23)/t14?,15?,16-,17?,25?/m1/s1.
What are the key properties of N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide?
N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide has a molecular weight of 368.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide is sourced from PubChem (CID 70892607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).