N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide

C15H27N3O3S2 — CID 89214856

IUPACN-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1=C(S)C(N)=CC[C@H]1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C15H27N3O3S2/c1-10(2)23(20,21)17-9-5-4-6-14(19)18-13-8-7-12(16)15(22)11(13)3/h7,10,13,17,22H,4-6,8-9,16H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyYZDHWXJTHMYPLE-CYBMUJFWSA-N
MW361.53 g/mol
LogP1.42
Rot. Bonds8

About N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 89214856) has the molecular formula C15H27N3O3S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID89214856
Molecular FormulaC15H27N3O3S2
Molecular Weight361.53 g/mol
Exact Mass361.15
IUPAC NameN-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1=C(S)C(N)=CC[C@H]1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C15H27N3O3S2/c1-10(2)23(20,21)17-9-5-4-6-14(19)18-13-8-7-12(16)15(22)11(13)3/h7,10,13,17,22H,4-6,8-9,16H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyYZDHWXJTHMYPLE-CYBMUJFWSA-N
XLogP1.42
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)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

5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
CID 70974370
5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040361
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040487
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545
5-(tert-butylsulfonylamino)-N-[(5Z)-5-thiophen-3-ylidenepent-1-en-3-yl]pentanamide
CID 89073869
N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 89073937
N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 89214746
5-(propan-2-ylsulfonylamino)-N-[(3E,5E)-2,5,6-trimethyldeca-3,5-dien-3-yl]pentanamide
CID 89214873
N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 89214977

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 89214856) is N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide is CC1=C(S)C(N)=CC[C@H]1NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is YZDHWXJTHMYPLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27N3O3S2/c1-10(2)23(20,21)17-9-5-4-6-14(19)18-13-8-7-12(16)15(22)11(13)3/h7,10,13,17,22H,4-6,8-9,16H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 361.53 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 89214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).