(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid

C20H33N3O2S — CID 142376644

IUPAC(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
SMILESCCN(Cc1cc(C(CC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)SC
InChIInChI=1S/C20H33N3O2S/c1-6-23(26-5)13-16-11-15(8-7-14(16)2)18(10-9-17(22)12-21)20(3,4)19(24)25/h7-8,11-12,18H,6,9-10,13,21-22H2,1-5H3,(H,24,25)/b17-12-
InChIKeyLBLKVQJRBBOUDI-ATVHPVEESA-N
MW379.57 g/mol
LogP3.83
Rot. Bonds10

About (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid

(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid (PubChem CID 142376644) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
PubChem CID142376644
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
SMILESCCN(Cc1cc(C(CC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)SC
InChIInChI=1S/C20H33N3O2S/c1-6-23(26-5)13-16-11-15(8-7-14(16)2)18(10-9-17(22)12-21)20(3,4)19(24)25/h7-8,11-12,18H,6,9-10,13,21-22H2,1-5H3,(H,24,25)/b17-12-
InChIKeyLBLKVQJRBBOUDI-ATVHPVEESA-N
XLogP3.83
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid?
The IUPAC name of (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid (CID 142376644) is (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid.
What is the SMILES notation for (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid?
The canonical SMILES for (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid is CCN(Cc1cc(C(CC/C(N)=C/N)C(C)(C)C(=O)O)ccc1C)SC.
What is the InChIKey of (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid?
The InChIKey is LBLKVQJRBBOUDI-ATVHPVEESA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-6-23(26-5)13-16-11-15(8-7-14(16)2)18(10-9-17(22)12-21)20(3,4)19(24)25/h7-8,11-12,18H,6,9-10,13,21-22H2,1-5H3,(H,24,25)/b17-12-.
What are the key properties of (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid?
(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid has a molecular weight of 379.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid is sourced from PubChem (CID 142376644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).