ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate

C25H45N3O3S — CID 145208882

IUPACethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate
SMILESCCOC(=O)CC(CC/C(N)=C/N(N)CC)c1ccc(C)c(COS(C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H45N3O3S/c1-9-28(27)17-23(26)14-13-21(16-24(29)30-10-2)20-12-11-19(3)22(15-20)18-31-32(7,8)25(4,5)6/h11-12,15,17,21H,9-10,13-14,16,18,26-27H2,1-8H3/b23-17-
InChIKeyLLTGQHGEERQYSM-QJOMJCCJSA-N
MW467.72 g/mol
LogP5.10
Rot. Bonds12

About ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate

ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate (PubChem CID 145208882) has the molecular formula C25H45N3O3S and a molecular weight of 467.72 g/mol. Its IUPAC name is ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate
PubChem CID145208882
Molecular FormulaC25H45N3O3S
Molecular Weight467.72 g/mol
Exact Mass467.32
IUPAC Nameethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate
SMILESCCOC(=O)CC(CC/C(N)=C/N(N)CC)c1ccc(C)c(COS(C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H45N3O3S/c1-9-28(27)17-23(26)14-13-21(16-24(29)30-10-2)20-12-11-19(3)22(15-20)18-31-32(7,8)25(4,5)6/h11-12,15,17,21H,9-10,13-14,16,18,26-27H2,1-8H3/b23-17-
InChIKeyLLTGQHGEERQYSM-QJOMJCCJSA-N
XLogP5.10
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate 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

benzyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 145208432
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 145208592
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
CID 152926291
(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 142376644
benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 135142034
ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine
CID 135136888
ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
CID 118169980
ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 142376624
ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
CID 151436603
diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
CID 599928

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate?
The IUPAC name of ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate (CID 145208882) is ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate.
What is the SMILES notation for ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate?
The canonical SMILES for ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate is CCOC(=O)CC(CC/C(N)=C/N(N)CC)c1ccc(C)c(COS(C)(C)C(C)(C)C)c1.
What is the InChIKey of ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate?
The InChIKey is LLTGQHGEERQYSM-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H45N3O3S/c1-9-28(27)17-23(26)14-13-21(16-24(29)30-10-2)20-12-11-19(3)22(15-20)18-31-32(7,8)25(4,5)6/h11-12,15,17,21H,9-10,13-14,16,18,26-27H2,1-8H3/b23-17-.
What are the key properties of ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate?
ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate has a molecular weight of 467.72 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate is sourced from PubChem (CID 145208882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).