(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

C17H29N3O2 — CID 71040474

IUPAC(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCNCCCCC(=O)NC1=CC=CC(C(=O)NC(C)C)[C@@H]1C
InChIInChI=1S/C17H29N3O2/c1-12(2)19-17(22)14-8-7-9-15(13(14)3)20-16(21)10-5-6-11-18-4/h7-9,12-14,18H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyAHOOXPROIIRYKK-LSLKUGRBSA-N
MW307.44 g/mol
LogP1.72
Rot. Bonds8

About (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 71040474) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID71040474
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCNCCCCC(=O)NC1=CC=CC(C(=O)NC(C)C)[C@@H]1C
InChIInChI=1S/C17H29N3O2/c1-12(2)19-17(22)14-8-7-9-15(13(14)3)20-16(21)10-5-6-11-18-4/h7-9,12-14,18H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyAHOOXPROIIRYKK-LSLKUGRBSA-N
XLogP1.72
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-1,3,4,4a-tetrahydrocyclopenta[b]pyridin-4-yl)acetamide
CID 67755155
5-amino-N-[(3R)-4-butyl-3-methylcyclohexa-1,5-dien-1-yl]pentanamide
CID 70974448
5-(5-aminopentanoylamino)-N-cyclohexylcyclohexa-2,4-diene-1-carboxamide
CID 70974470
5-amino-N-[4-(2-oxopiperidin-1-yl)cyclohexa-1,5-dien-1-yl]pentanamide
CID 71040362
4-[5-(methylamino)pentanoylamino]-N,N-di(propan-2-yl)cyclohexa-2,4-diene-1-carboxamide
CID 71040381
N-(4-butan-2-ylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide
CID 71040486
4-[(4-Amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide
CID 71047423
5-(propanoylamino)-N,N-di(propan-2-yl)cyclohexa-2,4-diene-1-carboxamide
CID 71080629
(4E)-2-methyl-4-(propanoylamino)-N,N-di(propan-2-yl)hepta-4,6-dienamide
CID 89153915
(Z)-2-(2-aminoprop-2-enyl)-N-cyclohexylpent-3-enamide
CID 89214769
N-[(3E,5E)-6,7-dimethylnona-1,3,5-trien-3-yl]-4-(methylamino)cyclohex-3-ene-1-carboxamide
CID 89214882
N-(4-methylcyclohex-2-en-1-yl)-2-(6-methyl-1,2,3,4-tetrahydropyridin-3-yl)acetamide
CID 89503213

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (CID 71040474) is (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is CNCCCCC(=O)NC1=CC=CC(C(=O)NC(C)C)[C@@H]1C.
What is the InChIKey of (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AHOOXPROIIRYKK-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12(2)19-17(22)14-8-7-9-15(13(14)3)20-16(21)10-5-6-11-18-4/h7-9,12-14,18H,5-6,10-11H2,1-4H3,(H,19,22)(H,20,21)/t13-,14?/m0/s1.
What are the key properties of (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
(6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-5-[5-(methylamino)pentanoylamino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71040474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).