ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate

C19H22N6O4 — CID 54365311

IUPACethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILES[C-]#[N+]N/C(=N\C)Nc1cccc(C(=O)NCC(=O)N[C@H](C#C)CC(=O)OCC)c1
InChIInChI=1S/C19H22N6O4/c1-5-14(11-17(27)29-6-2)23-16(26)12-22-18(28)13-8-7-9-15(10-13)24-19(20-3)25-21-4/h1,7-10,14H,6,11-12H2,2-3H3,(H,22,28)(H,23,26)(H2,20,24,25)/t14-/m1/s1
InChIKeyUPJCWRIZLWXICH-CQSZACIVSA-N
MW398.42 g/mol
LogP0.31
Rot. Bonds8

About ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate

ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate (PubChem CID 54365311) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
PubChem CID54365311
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Nameethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILES[C-]#[N+]N/C(=N\C)Nc1cccc(C(=O)NCC(=O)N[C@H](C#C)CC(=O)OCC)c1
InChIInChI=1S/C19H22N6O4/c1-5-14(11-17(27)29-6-2)23-16(26)12-22-18(28)13-8-7-9-15(10-13)24-19(20-3)25-21-4/h1,7-10,14H,6,11-12H2,2-3H3,(H,22,28)(H,23,26)(H2,20,24,25)/t14-/m1/s1
InChIKeyUPJCWRIZLWXICH-CQSZACIVSA-N
XLogP0.31
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]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-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 56616485
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
CID 22608303
ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid
CID 146128644
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
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-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate (CID 54365311) is ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate is [C-]#[N+]N/C(=N\C)Nc1cccc(C(=O)NCC(=O)N[C@H](C#C)CC(=O)OCC)c1.
What is the InChIKey of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The InChIKey is UPJCWRIZLWXICH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-5-14(11-17(27)29-6-2)23-16(26)12-22-18(28)13-8-7-9-15(10-13)24-19(20-3)25-21-4/h1,7-10,14H,6,11-12H2,2-3H3,(H,22,28)(H,23,26)(H2,20,24,25)/t14-/m1/s1.
What are the key properties of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate has a molecular weight of 398.42 g/mol, XLogP of 0.31, 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-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 54365311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).