3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid

C18H21Cl2N5O4 — CID 70004958

IUPAC3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)NNC(=O)CCCNc1ncc[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H21Cl2N5O4/c19-13-6-11(7-14(20)10-13)12(9-17(28)29)8-16(27)25-24-15(26)2-1-3-21-18-22-4-5-23-18/h4-7,10,12H,1-3,8-9H2,(H,24,26)(H,25,27)(H,28,29)(H2,21,22,23)
InChIKeyCZQUGUJYULAMKF-UHFFFAOYSA-N
MW442.30 g/mol
LogP2.70
Rot. Bonds10

About 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid

3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid (PubChem CID 70004958) has the molecular formula C18H21Cl2N5O4 and a molecular weight of 442.30 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid
PubChem CID70004958
Molecular FormulaC18H21Cl2N5O4
Molecular Weight442.30 g/mol
Exact Mass441.10
IUPAC Name3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)NNC(=O)CCCNc1ncc[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H21Cl2N5O4/c19-13-6-11(7-14(20)10-13)12(9-17(28)29)8-16(27)25-24-15(26)2-1-3-21-18-22-4-5-23-18/h4-7,10,12H,1-3,8-9H2,(H,24,26)(H,25,27)(H,28,29)(H2,21,22,23)
InChIKeyCZQUGUJYULAMKF-UHFFFAOYSA-N
XLogP2.70
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid (CID 70004958) is 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid is O=C(O)CC(CC(=O)NNC(=O)CCCNc1ncc[nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid?
The InChIKey is CZQUGUJYULAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O4/c19-13-6-11(7-14(20)10-13)12(9-17(28)29)8-16(27)25-24-15(26)2-1-3-21-18-22-4-5-23-18/h4-7,10,12H,1-3,8-9H2,(H,24,26)(H,25,27)(H,28,29)(H2,21,22,23).
What are the key properties of 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid?
3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid has a molecular weight of 442.30 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-[2-[4-(1H-imidazol-2-ylamino)butanoyl]hydrazinyl]-5-oxopentanoic acid is sourced from PubChem (CID 70004958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).