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

C27H34N4O3 — CID 18404929

IUPACethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-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)cc2C)cc1
InChIInChI=1S/C27H34N4O3/c1-6-34-26(33)14-13-25(32)31(18(2)3)24-17-19(4)22(16-20(24)5)8-7-15-30-23-11-9-21(10-12-23)27(28)29/h9-12,16-18,30H,6,13-15H2,1-5H3,(H3,28,29)
InChIKeyDKTSHCCDMYKNFJ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.14
Rot. Bonds9

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

ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate (PubChem CID 18404929) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate
PubChem CID18404929
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nameethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-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)cc2C)cc1
InChIInChI=1S/C27H34N4O3/c1-6-34-26(33)14-13-25(32)31(18(2)3)24-17-19(4)22(16-20(24)5)8-7-15-30-23-11-9-21(10-12-23)27(28)29/h9-12,16-18,30H,6,13-15H2,1-5H3,(H3,28,29)
InChIKeyDKTSHCCDMYKNFJ-UHFFFAOYSA-N
XLogP4.14
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.14
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-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate (CID 18404929) is ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-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)cc2C)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate?
The InChIKey is DKTSHCCDMYKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-6-34-26(33)14-13-25(32)31(18(2)3)24-17-19(4)22(16-20(24)5)8-7-15-30-23-11-9-21(10-12-23)27(28)29/h9-12,16-18,30H,6,13-15H2,1-5H3,(H3,28,29).
What are the key properties of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate?
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate has a molecular weight of 462.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoate is sourced from PubChem (CID 18404929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).