N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide

C16H29N3O3S2 — CID 89214977

IUPACN-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
SMILESCC1=C(S)C(N)=CCC1NC(=O)CCCCNS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H29N3O3S2/c1-11-13(9-8-12(17)15(11)23)19-14(20)7-5-6-10-18-24(21,22)16(2,3)4/h8,13,18,23H,5-7,9-10,17H2,1-4H3,(H,19,20)
InChIKeyVSPUQVZCVWMRIG-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.81
Rot. Bonds7

About N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide

N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide (PubChem CID 89214977) has the molecular formula C16H29N3O3S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
PubChem CID89214977
Molecular FormulaC16H29N3O3S2
Molecular Weight375.56 g/mol
Exact Mass375.17
IUPAC NameN-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
SMILESCC1=C(S)C(N)=CCC1NC(=O)CCCCNS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H29N3O3S2/c1-11-13(9-8-12(17)15(11)23)19-14(20)7-5-6-10-18-24(21,22)16(2,3)4/h8,13,18,23H,5-7,9-10,17H2,1-4H3,(H,19,20)
InChIKeyVSPUQVZCVWMRIG-UHFFFAOYSA-N
XLogP1.81
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The IUPAC name of N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide (CID 89214977) is N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide.
What is the SMILES notation for N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The canonical SMILES for N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide is CC1=C(S)C(N)=CCC1NC(=O)CCCCNS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The InChIKey is VSPUQVZCVWMRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S2/c1-11-13(9-8-12(17)15(11)23)19-14(20)7-5-6-10-18-24(21,22)16(2,3)4/h8,13,18,23H,5-7,9-10,17H2,1-4H3,(H,19,20).
What are the key properties of N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide has a molecular weight of 375.56 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide is sourced from PubChem (CID 89214977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).