N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide

C17H35N3O2S2 — CID 89256492

IUPACN-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide
SMILESCCC(NC(=O)CCCCNS(=O)C(C)(C)C)/C(C)=C(/S)C(C)N
InChIInChI=1S/C17H35N3O2S2/c1-7-14(12(2)16(23)13(3)18)20-15(21)10-8-9-11-19-24(22)17(4,5)6/h13-14,19,23H,7-11,18H2,1-6H3,(H,20,21)/b16-12+
InChIKeyREMRAOXTLLTGMH-FOWTUZBSSA-N
MW377.62 g/mol
LogP2.65
Rot. Bonds10

About N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide

N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide (PubChem CID 89256492) has the molecular formula C17H35N3O2S2 and a molecular weight of 377.62 g/mol. Its IUPAC name is N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide
PubChem CID89256492
Molecular FormulaC17H35N3O2S2
Molecular Weight377.62 g/mol
Exact Mass377.22
IUPAC NameN-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide
SMILESCCC(NC(=O)CCCCNS(=O)C(C)(C)C)/C(C)=C(/S)C(C)N
InChIInChI=1S/C17H35N3O2S2/c1-7-14(12(2)16(23)13(3)18)20-15(21)10-8-9-11-19-24(22)17(4,5)6/h13-14,19,23H,7-11,18H2,1-6H3,(H,20,21)/b16-12+
InChIKeyREMRAOXTLLTGMH-FOWTUZBSSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide?
The IUPAC name of N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide (CID 89256492) is N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide.
What is the SMILES notation for N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide?
The canonical SMILES for N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide is CCC(NC(=O)CCCCNS(=O)C(C)(C)C)/C(C)=C(/S)C(C)N.
What is the InChIKey of N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide?
The InChIKey is REMRAOXTLLTGMH-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H35N3O2S2/c1-7-14(12(2)16(23)13(3)18)20-15(21)10-8-9-11-19-24(22)17(4,5)6/h13-14,19,23H,7-11,18H2,1-6H3,(H,20,21)/b16-12+.
What are the key properties of N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide?
N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide has a molecular weight of 377.62 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide is sourced from PubChem (CID 89256492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).