ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate

C23H29N5O5 — CID 10027037

IUPACethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2ccc(OCC)nc2)cc1
InChIInChI=1S/C23H29N5O5/c1-3-32-21-12-7-16(14-26-21)18(13-22(31)33-4-2)28-20(30)11-10-19(29)27-17-8-5-15(6-9-17)23(24)25/h5-9,12,14,18H,3-4,10-11,13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30)
InChIKeyOFJIPVDCRZNLMC-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.29
Rot. Bonds12

About ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate

ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate (PubChem CID 10027037) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate
PubChem CID10027037
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2ccc(OCC)nc2)cc1
InChIInChI=1S/C23H29N5O5/c1-3-32-21-12-7-16(14-26-21)18(13-22(31)33-4-2)28-20(30)11-10-19(29)27-17-8-5-15(6-9-17)23(24)25/h5-9,12,14,18H,3-4,10-11,13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30)
InChIKeyOFJIPVDCRZNLMC-UHFFFAOYSA-N
XLogP2.29
TPSA156.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-Phenyl-cyclopropanecarboxylic acid [(S)-1-(6-isopropoxy-pyridin-3-yl)-ethyl]-amide
CID 71201914
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-(6-ethoxy-pyridin-3-yl)-propionic acid
CID 10002632
N-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-pyridin-3-ylpropanamide
CID 164804517
US10710967, Example 92
CID 155883315
US10710967, Example 163
CID 155883382
3-acetamido-3-(2-ethoxyphenyl)-N-(pyridin-4-yl)propanamide
CID 53573229
ethyl (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
CID 9909540
Ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
CID 15223437
Methyl 3-[(6-phenylmethoxypyridine-3-carbonyl)amino]propanoate
CID 53571802
3-(acetylamino)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}butanamide
CID 56747604
1-methyl-5-oxo-N-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 75461254
N-[7-[(4-methyl-2-oxochromen-7-yl)amino]-7-oxoheptyl]pyridine-3-carboxamide
CID 134148528

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate (CID 10027037) is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OCC)c2ccc(OCC)nc2)cc1.
What is the InChIKey of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate?
The InChIKey is OFJIPVDCRZNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-3-32-21-12-7-16(14-26-21)18(13-22(31)33-4-2)28-20(30)11-10-19(29)27-17-8-5-15(6-9-17)23(24)25/h5-9,12,14,18H,3-4,10-11,13H2,1-2H3,(H3,24,25)(H,27,29)(H,28,30).
What are the key properties of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate?
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate has a molecular weight of 455.52 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 10027037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).