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

C25H30N4O3 — CID 18405057

IUPAC4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C25H30N4O3/c1-16(2)29(23(30)11-12-24(31)32)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)25(26)27/h7-10,14-16,28H,11-13H2,1-4H3,(H3,26,27)(H,31,32)
InChIKeyRKJTYGILXUEFRY-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.66
Rot. Bonds8

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

4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid (PubChem CID 18405057) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid
PubChem CID18405057
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)O)C(C)C)cc2C)cc1
InChIInChI=1S/C25H30N4O3/c1-16(2)29(23(30)11-12-24(31)32)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)25(26)27/h7-10,14-16,28H,11-13H2,1-4H3,(H3,26,27)(H,31,32)
InChIKeyRKJTYGILXUEFRY-UHFFFAOYSA-N
XLogP3.66
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid (CID 18405057) is 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)O)C(C)C)cc2C)cc1.
What is the InChIKey of 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid?
The InChIKey is RKJTYGILXUEFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16(2)29(23(30)11-12-24(31)32)22-15-17(3)20(14-18(22)4)6-5-13-28-21-9-7-19(8-10-21)25(26)27/h7-10,14-16,28H,11-13H2,1-4H3,(H3,26,27)(H,31,32).
What are the key properties of 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid?
4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid has a molecular weight of 434.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18405057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).