2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid

C17H18N6O4 — CID 22608303

IUPAC2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)CNC(=O)c1cccc(N/C(=N/C)NC#N)c1)C(=O)O
InChIInChI=1S/C17H18N6O4/c1-3-5-13(16(26)27)23-14(24)9-20-15(25)11-6-4-7-12(8-11)22-17(19-2)21-10-18/h1,4,6-8,13H,5,9H2,2H3,(H,20,25)(H,23,24)(H,26,27)(H2,19,21,22)
InChIKeyWWVDJJWMWGCJDK-UHFFFAOYSA-N
MW370.37 g/mol
LogP-0.52
Rot. Bonds7

About 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid

2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid (PubChem CID 22608303) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
PubChem CID22608303
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)CNC(=O)c1cccc(N/C(=N/C)NC#N)c1)C(=O)O
InChIInChI=1S/C17H18N6O4/c1-3-5-13(16(26)27)23-14(24)9-20-15(25)11-6-4-7-12(8-11)22-17(19-2)21-10-18/h1,4,6-8,13H,5,9H2,2H3,(H,20,25)(H,23,24)(H,26,27)(H2,19,21,22)
InChIKeyWWVDJJWMWGCJDK-UHFFFAOYSA-N
XLogP-0.52
TPSA155.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid with MolForge

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Related Compounds

[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid
CID 23023538
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54365311
N-ethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78912963
ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137
3-[4-fluoro-2-[[2-[[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 90859462
N-ethyl-3-(prop-2-ynylamino)benzamide
CID 60681699
tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
3-acetamido-N-ethylbenzamide
CID 17230670
ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 56616485
N-ethyl-3-[[2-oxo-2-[3-(1-phenylethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid?
The IUPAC name of 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid (CID 22608303) is 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid?
The canonical SMILES for 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid is C#CCC(NC(=O)CNC(=O)c1cccc(N/C(=N/C)NC#N)c1)C(=O)O.
What is the InChIKey of 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid?
The InChIKey is WWVDJJWMWGCJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-3-5-13(16(26)27)23-14(24)9-20-15(25)11-6-4-7-12(8-11)22-17(19-2)21-10-18/h1,4,6-8,13H,5,9H2,2H3,(H,20,25)(H,23,24)(H,26,27)(H2,19,21,22).
What are the key properties of 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid?
2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid has a molecular weight of 370.37 g/mol, XLogP of -0.52, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 22608303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).