ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate

C21H25N5O4 — CID 15223437

IUPACethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2cccnc2)cc1
InChIInChI=1S/C21H25N5O4/c1-2-30-20(29)12-17(15-4-3-11-24-13-15)26-19(28)10-9-18(27)25-16-7-5-14(6-8-16)21(22)23/h3-8,11,13,17H,2,9-10,12H2,1H3,(H3,22,23)(H,25,27)(H,26,28)
InChIKeySKJMQQXRPVTOPC-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.90
Rot. Bonds10

About ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate

ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 15223437) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID15223437
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2cccnc2)cc1
InChIInChI=1S/C21H25N5O4/c1-2-30-20(29)12-17(15-4-3-11-24-13-15)26-19(28)10-9-18(27)25-16-7-5-14(6-8-16)21(22)23/h3-8,11,13,17H,2,9-10,12H2,1H3,(H3,22,23)(H,25,27)(H,26,28)
InChIKeySKJMQQXRPVTOPC-UHFFFAOYSA-N
XLogP1.90
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate (CID 15223437) is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2cccnc2)cc1.
What is the InChIKey of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is SKJMQQXRPVTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-30-20(29)12-17(15-4-3-11-24-13-15)26-19(28)10-9-18(27)25-16-7-5-14(6-8-16)21(22)23/h3-8,11,13,17H,2,9-10,12H2,1H3,(H3,22,23)(H,25,27)(H,26,28).
What are the key properties of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 411.46 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 15223437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).