methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate

C26H30N4O3 — CID 18405060

IUPACmethyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(=O)OC)C3CCCC3)c(C)c2)cc1
InChIInChI=1S/C26H30N4O3/c1-18-16-19(6-5-15-29-21-12-10-20(11-13-21)26(27)28)9-14-23(18)30(22-7-3-4-8-22)24(31)17-25(32)33-2/h9-14,16,22,29H,3-4,7-8,15,17H2,1-2H3,(H3,27,28)
InChIKeyAYTDTSZPFLXTSI-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.58
Rot. Bonds7

About methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate

methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate (PubChem CID 18405060) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate
PubChem CID18405060
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(=O)OC)C3CCCC3)c(C)c2)cc1
InChIInChI=1S/C26H30N4O3/c1-18-16-19(6-5-15-29-21-12-10-20(11-13-21)26(27)28)9-14-23(18)30(22-7-3-4-8-22)24(31)17-25(32)33-2/h9-14,16,22,29H,3-4,7-8,15,17H2,1-2H3,(H3,27,28)
InChIKeyAYTDTSZPFLXTSI-UHFFFAOYSA-N
XLogP3.58
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate (CID 18405060) is methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(=O)OC)C3CCCC3)c(C)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate?
The InChIKey is AYTDTSZPFLXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-16-19(6-5-15-29-21-12-10-20(11-13-21)26(27)28)9-14-23(18)30(22-7-3-4-8-22)24(31)17-25(32)33-2/h9-14,16,22,29H,3-4,7-8,15,17H2,1-2H3,(H3,27,28).
What are the key properties of methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate?
methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate has a molecular weight of 446.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoate is sourced from PubChem (CID 18405060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).