ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate

C26H31BrN4O3 — CID 18405021

IUPACethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C(C)C)cc2Br)cc1
InChIInChI=1S/C26H31BrN4O3/c1-5-34-25(33)13-12-24(32)31(17(2)3)23-16-22(27)20(15-18(23)4)7-6-14-30-21-10-8-19(9-11-21)26(28)29/h8-11,15-17,30H,5,12-14H2,1-4H3,(H3,28,29)
InChIKeyOYAYCDFITIGPHJ-UHFFFAOYSA-N
MW527.46 g/mol
LogP4.59
Rot. Bonds9

About ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate

ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate (PubChem CID 18405021) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate
PubChem CID18405021
Molecular FormulaC26H31BrN4O3
Molecular Weight527.46 g/mol
Exact Mass526.16
IUPAC Nameethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C(C)C)cc2Br)cc1
InChIInChI=1S/C26H31BrN4O3/c1-5-34-25(33)13-12-24(32)31(17(2)3)23-16-22(27)20(15-18(23)4)7-6-14-30-21-10-8-19(9-11-21)26(28)29/h8-11,15-17,30H,5,12-14H2,1-4H3,(H3,28,29)
InChIKeyOYAYCDFITIGPHJ-UHFFFAOYSA-N
XLogP4.59
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.59
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate (CID 18405021) is ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C(C)C)cc2Br)cc1.
What is the InChIKey of ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The InChIKey is OYAYCDFITIGPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-5-34-25(33)13-12-24(32)31(17(2)3)23-16-22(27)20(15-18(23)4)7-6-14-30-21-10-8-19(9-11-21)26(28)29/h8-11,15-17,30H,5,12-14H2,1-4H3,(H3,28,29).
What are the key properties of ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate has a molecular weight of 527.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-bromo-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methyl-N-propan-2-ylanilino]-4-oxobutanoate is sourced from PubChem (CID 18405021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).