2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

C25H21Cl2N5O5 — CID 156753655

IUPAC2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NCC(/C=N/C(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C25H21Cl2N5O5/c26-18-7-4-8-19(27)22(18)24(35)30-13-16(25(36)37)12-29-21(33)14-31-23(34)15-5-3-6-17(11-15)32-20-9-1-2-10-28-20/h1-11,13,16H,12,14H2,(H,28,32)(H,29,33)(H,31,34)(H,36,37)/b30-13+
InChIKeyZTBPCRPYZMKTIR-VVEOGCPPSA-N
MW542.38 g/mol
LogP3.59
Rot. Bonds10

About 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 156753655) has the molecular formula C25H21Cl2N5O5 and a molecular weight of 542.38 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID156753655
Molecular FormulaC25H21Cl2N5O5
Molecular Weight542.38 g/mol
Exact Mass541.09
IUPAC Name2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NCC(/C=N/C(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C25H21Cl2N5O5/c26-18-7-4-8-19(27)22(18)24(35)30-13-16(25(36)37)12-29-21(33)14-31-23(34)15-5-3-6-17(11-15)32-20-9-1-2-10-28-20/h1-11,13,16H,12,14H2,(H,28,32)(H,29,33)(H,31,34)(H,36,37)/b30-13+
InChIKeyZTBPCRPYZMKTIR-VVEOGCPPSA-N
XLogP3.59
TPSA149.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 131977646
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475
2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-4-carboxamide
CID 109170767
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
N-(2-phenoxyethyl)-3-(pyrazin-2-ylamino)benzamide
CID 117092864
2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434891
3,4-dichloro-N-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9332038
N-[2-(3-acetylanilino)-2-oxoethyl]-2-chloro-6-fluorobenzamide
CID 112999524
N-benzyl-3-(pyrazin-2-ylamino)benzamide
CID 117091377
2-chloro-6-fluoro-N-pyridin-2-ylbenzamide
CID 47142485
2-[3-(pyridin-2-ylamino)phenyl]propanamide
CID 67198973

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 156753655) is 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NCC(/C=N/C(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is ZTBPCRPYZMKTIR-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H21Cl2N5O5/c26-18-7-4-8-19(27)22(18)24(35)30-13-16(25(36)37)12-29-21(33)14-31-23(34)15-5-3-6-17(11-15)32-20-9-1-2-10-28-20/h1-11,13,16H,12,14H2,(H,28,32)(H,29,33)(H,31,34)(H,36,37)/b30-13+.
What are the key properties of 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 542.38 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 156753655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).