ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate

C21H30N4O4Si — CID 10455388

IUPACethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#C[Si](C)(C)C)CC(=O)OCC)cc1
InChIInChI=1S/C21H30N4O4Si/c1-5-29-20(28)14-17(12-13-30(2,3)4)25-19(27)11-10-18(26)24-16-8-6-15(7-9-16)21(22)23/h6-9,17H,5,10-11,14H2,1-4H3,(H3,22,23)(H,24,26)(H,25,27)
InChIKeyVSUDDVZGEJJTAD-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.01
Rot. Bonds9

About ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate

ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate (PubChem CID 10455388) has the molecular formula C21H30N4O4Si and a molecular weight of 430.58 g/mol. Its IUPAC name is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
PubChem CID10455388
Molecular FormulaC21H30N4O4Si
Molecular Weight430.58 g/mol
Exact Mass430.20
IUPAC Nameethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#C[Si](C)(C)C)CC(=O)OCC)cc1
InChIInChI=1S/C21H30N4O4Si/c1-5-29-20(28)14-17(12-13-30(2,3)4)25-19(27)11-10-18(26)24-16-8-6-15(7-9-16)21(22)23/h6-9,17H,5,10-11,14H2,1-4H3,(H3,22,23)(H,24,26)(H,25,27)
InChIKeyVSUDDVZGEJJTAD-UHFFFAOYSA-N
XLogP2.01
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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Related Compounds

ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
CID 135404278
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
CID 56996933
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
CID 57040009
ethyl (3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-trimethylsilylpent-4-ynoate
CID 11726115
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The IUPAC name of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate (CID 10455388) is ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#C[Si](C)(C)C)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
The InChIKey is VSUDDVZGEJJTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4Si/c1-5-29-20(28)14-17(12-13-30(2,3)4)25-19(27)11-10-18(26)24-16-8-6-15(7-9-16)21(22)23/h6-9,17H,5,10-11,14H2,1-4H3,(H3,22,23)(H,24,26)(H,25,27).
What are the key properties of ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate?
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate has a molecular weight of 430.58 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 10455388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).