ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate

C17H20N4O5 — CID 56616485

IUPACethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C17H20N4O5/c1-3-12(9-15(23)26-4-2)20-14(22)10-19-16(24)11-6-5-7-13(8-11)21-17(18)25/h1,5-8,12H,4,9-10H2,2H3,(H,19,24)(H,20,22)(H3,18,21,25)/t12-/m1/s1
InChIKeyZLOLVHRAXAPKES-GFCCVEGCSA-N
MW360.37 g/mol
LogP-0.02
Rot. Bonds8

About ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate

ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate (PubChem CID 56616485) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
PubChem CID56616485
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nameethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C17H20N4O5/c1-3-12(9-15(23)26-4-2)20-14(22)10-19-16(24)11-6-5-7-13(8-11)21-17(18)25/h1,5-8,12H,4,9-10H2,2H3,(H,19,24)(H,20,22)(H3,18,21,25)/t12-/m1/s1
InChIKeyZLOLVHRAXAPKES-GFCCVEGCSA-N
XLogP-0.02
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54365311
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
3-(carbamoylamino)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26312991
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
N-(3-aminobutyl)-3-(carbamoylamino)benzamide
CID 119496000
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
N-(2-amino-2-ethylbutyl)-3-(carbamoylamino)benzamide;hydrochloride
CID 119640724
ethyl 2-[3-(carbamoylamino)phenyl]-2-oxoacetate
CID 117344331
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
N-ethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78912963
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate (CID 56616485) is ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate is C#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The InChIKey is ZLOLVHRAXAPKES-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-3-12(9-15(23)26-4-2)20-14(22)10-19-16(24)11-6-5-7-13(8-11)21-17(18)25/h1,5-8,12H,4,9-10H2,2H3,(H,19,24)(H,20,22)(H3,18,21,25)/t12-/m1/s1.
What are the key properties of ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate has a molecular weight of 360.37 g/mol, XLogP of -0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 56616485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).