N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide

C14H27N3O3S2 — CID 89215078

IUPACN-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC/C(=C\C=C(\N)CS)NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C14H27N3O3S2/c1-11(2)22(19,20)16-9-5-4-6-14(18)17-12(3)7-8-13(15)10-21/h7-8,11,16,21H,4-6,9-10,15H2,1-3H3,(H,17,18)/b12-7+,13-8+
InChIKeyKWKBICATEOSSQX-INOXDZRUSA-N
MW349.52 g/mol
LogP1.28
Rot. Bonds10

About N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 89215078) has the molecular formula C14H27N3O3S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID89215078
Molecular FormulaC14H27N3O3S2
Molecular Weight349.52 g/mol
Exact Mass349.15
IUPAC NameN-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC/C(=C\C=C(\N)CS)NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C14H27N3O3S2/c1-11(2)22(19,20)16-9-5-4-6-14(18)17-12(3)7-8-13(15)10-21/h7-8,11,16,21H,4-6,9-10,15H2,1-3H3,(H,17,18)/b12-7+,13-8+
InChIKeyKWKBICATEOSSQX-INOXDZRUSA-N
XLogP1.28
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 89215078) is N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide is C/C(=C\C=C(\N)CS)NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is KWKBICATEOSSQX-INOXDZRUSA-N. The full InChI is InChI=1S/C14H27N3O3S2/c1-11(2)22(19,20)16-9-5-4-6-14(18)17-12(3)7-8-13(15)10-21/h7-8,11,16,21H,4-6,9-10,15H2,1-3H3,(H,17,18)/b12-7+,13-8+.
What are the key properties of N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 349.52 g/mol, XLogP of 1.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-amino-6-sulfanylhexa-2,4-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 89215078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).