ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride

C29H37ClN4O3 — CID 22241137

IUPACethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(N(C(=O)CCC(=O)OCC)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C29H36N4O3.ClH/c1-4-36-28(35)17-16-27(34)33(24-11-5-6-12-24)26-15-14-22(19-21(26)2)9-8-18-32(3)25-13-7-10-23(20-25)29(30)31;/h7,10,13-15,19-20,24H,4-6,11-12,16-18H2,1-3H3,(H3,30,31);1H
InChIKeyHNNNLLCDACQZDF-UHFFFAOYSA-N
MW525.09 g/mol
LogP4.81
Rot. Bonds9

About ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride

ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride (PubChem CID 22241137) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
PubChem CID22241137
Molecular FormulaC29H37ClN4O3
Molecular Weight525.09 g/mol
Exact Mass524.26
IUPAC Nameethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(N(C(=O)CCC(=O)OCC)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C29H36N4O3.ClH/c1-4-36-28(35)17-16-27(34)33(24-11-5-6-12-24)26-15-14-22(19-21(26)2)9-8-18-32(3)25-13-7-10-23(20-25)29(30)31;/h7,10,13-15,19-20,24H,4-6,11-12,16-18H2,1-3H3,(H3,30,31);1H
InChIKeyHNNNLLCDACQZDF-UHFFFAOYSA-N
XLogP4.81
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[[2-(4-carbamimidoylanilino)acetyl]amino]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate
CID 9826502
N-[4-[3-(3-carbamimidoylanilino)prop-1-ynyl]-2-methylphenyl]-N-cyclopentylacetamide
CID 10157121
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propylanilino]-4-oxobutanoic acid
CID 18404915
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate
CID 18404929
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate
CID 18404984
methyl 3-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate
CID 18405011
ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate
CID 18405021
methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate
CID 18405038
4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid
CID 18405057
methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate
CID 18405060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride?
The IUPAC name of ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride (CID 22241137) is ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(N(C(=O)CCC(=O)OCC)C3CCCC3)c(C)c2)c1.
What is the InChIKey of ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride?
The InChIKey is HNNNLLCDACQZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3.ClH/c1-4-36-28(35)17-16-27(34)33(24-11-5-6-12-24)26-15-14-22(19-21(26)2)9-8-18-32(3)25-13-7-10-23(20-25)29(30)31;/h7,10,13-15,19-20,24H,4-6,11-12,16-18H2,1-3H3,(H3,30,31);1H.
What are the key properties of ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride?
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride has a molecular weight of 525.09 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 22241137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).