5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide

C20H35N3O2S — CID 89214745

IUPAC5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide
SMILESC=CCC(/C=C\CN1CC=CC1)NC(=O)CCCCNS(=O)C(C)(C)C
InChIInChI=1S/C20H35N3O2S/c1-5-11-18(12-10-17-23-15-8-9-16-23)22-19(24)13-6-7-14-21-26(25)20(2,3)4/h5,8-10,12,18,21H,1,6-7,11,13-17H2,2-4H3,(H,22,24)/b12-10-
InChIKeyHCQQDMZJZZYEGU-BENRWUELSA-N
MW381.59 g/mol
LogP2.70
Rot. Bonds12

About 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide

5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide (PubChem CID 89214745) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide
PubChem CID89214745
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC Name5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide
SMILESC=CCC(/C=C\CN1CC=CC1)NC(=O)CCCCNS(=O)C(C)(C)C
InChIInChI=1S/C20H35N3O2S/c1-5-11-18(12-10-17-23-15-8-9-16-23)22-19(24)13-6-7-14-21-26(25)20(2,3)4/h5,8-10,12,18,21H,1,6-7,11,13-17H2,2-4H3,(H,22,24)/b12-10-
InChIKeyHCQQDMZJZZYEGU-BENRWUELSA-N
XLogP2.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892478
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892482
5-(tert-butylsulfinylamino)-N-[(1S)-4-ethylcyclohex-3-en-1-yl]pentanamide
CID 70974461
5-(tert-butylsulfinylamino)-N-(4-propylcyclohexa-2,4-dien-1-yl)pentanamide
CID 71040421
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89073722
5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide
CID 89214852
5-(tert-butylsulfonylamino)-N-(6-methylhepta-1,5-dien-3-yl)pentanamide
CID 89214927
5-(tert-butylsulfonylamino)-N-[(5E)-6,7-dimethylnona-1,5-dien-3-yl]pentanamide
CID 89214929
5-(tert-butylsulfonylamino)-N-[(Z)-2-methylideneundec-8-enyl]pentanamide
CID 89214978
N-[(E)-6-amino-4-methyl-5-sulfanylhept-4-en-3-yl]-5-(tert-butylsulfinylamino)pentanamide
CID 89256492
N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89256521

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide (CID 89214745) is 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide is C=CCC(/C=C\CN1CC=CC1)NC(=O)CCCCNS(=O)C(C)(C)C.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide?
The InChIKey is HCQQDMZJZZYEGU-BENRWUELSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-5-11-18(12-10-17-23-15-8-9-16-23)22-19(24)13-6-7-14-21-26(25)20(2,3)4/h5,8-10,12,18,21H,1,6-7,11,13-17H2,2-4H3,(H,22,24)/b12-10-.
What are the key properties of 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide?
5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide has a molecular weight of 381.59 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-[(5Z)-7-(2,5-dihydropyrrol-1-yl)hepta-1,5-dien-4-yl]pentanamide is sourced from PubChem (CID 89214745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).