ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate

C30H44N6O6S2 — CID 99650208

IUPACethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(/C(C)=N\NC(=O)CCCCCCCCC(=O)N/N=C(/C)c2sc(N)c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C30H44N6O6S2/c1-7-41-29(39)23-17(3)25(43-27(23)31)19(5)33-35-21(37)15-13-11-9-10-12-14-16-22(38)36-34-20(6)26-18(4)24(28(32)44-26)30(40)42-8-2/h7-16,31-32H2,1-6H3,(H,35,37)(H,36,38)/b33-19-,34-20-
InChIKeyHEGVLMISBCSUMK-NBDJWBGESA-N
MW648.85 g/mol
LogP5.45
Rot. Bonds17

About ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate (PubChem CID 99650208) has the molecular formula C30H44N6O6S2 and a molecular weight of 648.85 g/mol. Its IUPAC name is ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
PubChem CID99650208
Molecular FormulaC30H44N6O6S2
Molecular Weight648.85 g/mol
Exact Mass648.28
IUPAC Nameethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(/C(C)=N\NC(=O)CCCCCCCCC(=O)N/N=C(/C)c2sc(N)c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C30H44N6O6S2/c1-7-41-29(39)23-17(3)25(43-27(23)31)19(5)33-35-21(37)15-13-11-9-10-12-14-16-22(38)36-34-20(6)26-18(4)24(28(32)44-26)30(40)42-8-2/h7-16,31-32H2,1-6H3,(H,35,37)(H,36,38)/b33-19-,34-20-
InChIKeyHEGVLMISBCSUMK-NBDJWBGESA-N
XLogP5.45
TPSA187.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-5-[N-[(2-hydroxy-2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate
CID 3494169
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 2,4-diamino-5-[[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]carbamoyl]thiophene-3-carboxylate
CID 71477345
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 5-amino-4-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]-3-methylthiophene-2-carboxylate
CID 44579262
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate (CID 99650208) is ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(/C(C)=N\NC(=O)CCCCCCCCC(=O)N/N=C(/C)c2sc(N)c(C(=O)OCC)c2C)c1C.
What is the InChIKey of ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is HEGVLMISBCSUMK-NBDJWBGESA-N. The full InChI is InChI=1S/C30H44N6O6S2/c1-7-41-29(39)23-17(3)25(43-27(23)31)19(5)33-35-21(37)15-13-11-9-10-12-14-16-22(38)36-34-20(6)26-18(4)24(28(32)44-26)30(40)42-8-2/h7-16,31-32H2,1-6H3,(H,35,37)(H,36,38)/b33-19-,34-20-.
What are the key properties of ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 5.45, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(Z)-N-[[10-[(2Z)-2-[1-(5-amino-4-ethoxycarbonyl-3-methylthiophen-2-yl)ethylidene]hydrazinyl]-10-oxodecanoyl]amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 99650208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).