2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid

C23H28N6O4 — CID 70082758

IUPAC2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NN(C(=O)N2CCCCC2)C(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H28N6O4/c24-22(25)26-18-11-7-10-17(15-18)20(30)27-29(23(33)28-12-5-2-6-13-28)19(21(31)32)14-16-8-3-1-4-9-16/h1,3-4,7-11,15,19H,2,5-6,12-14H2,(H,27,30)(H,31,32)(H4,24,25,26)
InChIKeyQPKUTESVHFQZHW-UHFFFAOYSA-N
MW452.52 g/mol
LogP1.84
Rot. Bonds6

About 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid

2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 70082758) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID70082758
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NN(C(=O)N2CCCCC2)C(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H28N6O4/c24-22(25)26-18-11-7-10-17(15-18)20(30)27-29(23(33)28-12-5-2-6-13-28)19(21(31)32)14-16-8-3-1-4-9-16/h1,3-4,7-11,15,19H,2,5-6,12-14H2,(H,27,30)(H,31,32)(H4,24,25,26)
InChIKeyQPKUTESVHFQZHW-UHFFFAOYSA-N
XLogP1.84
TPSA154.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid
CID 70071041
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-(aminomethyl)-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide;hydrochloride
CID 119044825
3-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(2-phenylethyl)benzamide
CID 168602932
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-benzamido-3-phenylpropanoate
CID 7689318
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid (CID 70082758) is 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid is NC(N)=Nc1cccc(C(=O)NN(C(=O)N2CCCCC2)C(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is QPKUTESVHFQZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c24-22(25)26-18-11-7-10-17(15-18)20(30)27-29(23(33)28-12-5-2-6-13-28)19(21(31)32)14-16-8-3-1-4-9-16/h1,3-4,7-11,15,19H,2,5-6,12-14H2,(H,27,30)(H,31,32)(H4,24,25,26).
What are the key properties of 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 452.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70082758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).