3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

C22H26Cl2N4O4 — CID 10994476

IUPAC3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
InChIKeyZXXBSSKQLMNDPX-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.73
Rot. Bonds12

About 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 10994476) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
PubChem CID10994476
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC Name3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
InChIKeyZXXBSSKQLMNDPX-UHFFFAOYSA-N
XLogP3.73
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (CID 10994476) is 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is ZXXBSSKQLMNDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 481.38 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10994476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).