ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate

C19H26N4O4 — CID 56996933

IUPACethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2CC2CCC(=O)OCC)cc1
InChIInChI=1S/C19H26N4O4/c1-2-27-18(26)10-5-13-11-15(13)23-17(25)9-8-16(24)22-14-6-3-12(4-7-14)19(20)21/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H3,20,21)(H,22,24)(H,23,25)
InChIKeyMDJNGMFZEMJKFC-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.54
Rot. Bonds10

About ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate

ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate (PubChem CID 56996933) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
PubChem CID56996933
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nameethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2CC2CCC(=O)OCC)cc1
InChIInChI=1S/C19H26N4O4/c1-2-27-18(26)10-5-13-11-15(13)23-17(25)9-8-16(24)22-14-6-3-12(4-7-14)19(20)21/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H3,20,21)(H,22,24)(H,23,25)
InChIKeyMDJNGMFZEMJKFC-UHFFFAOYSA-N
XLogP1.54
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870
ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
CID 22975768

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate?
The IUPAC name of ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate (CID 56996933) is ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate?
The canonical SMILES for ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2CC2CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate?
The InChIKey is MDJNGMFZEMJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-2-27-18(26)10-5-13-11-15(13)23-17(25)9-8-16(24)22-14-6-3-12(4-7-14)19(20)21/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H3,20,21)(H,22,24)(H,23,25).
What are the key properties of ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate?
ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate has a molecular weight of 374.44 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate is sourced from PubChem (CID 56996933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).