N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide

C28H43N7O9 — CID 54212006

IUPACN-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide
SMILESCC(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)C(=O)CCCC(=O)NN
InChIInChI=1S/C28H43N7O9/c1-19(36)5-2-6-23(38)30-13-15-35(27(42)10-4-9-26(41)33-29)16-14-31-24(39)7-3-8-25(40)32-18-20-11-12-21(22(37)17-20)28(43)34-44/h11-12,17,37,44H,2-10,13-16,18,29H2,1H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,43)
InChIKeyPWOLLQXADBYHIB-UHFFFAOYSA-N
MW621.69 g/mol
LogP-0.72
Rot. Bonds21

About N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide

N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide (PubChem CID 54212006) has the molecular formula C28H43N7O9 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide
PubChem CID54212006
Molecular FormulaC28H43N7O9
Molecular Weight621.69 g/mol
Exact Mass621.31
IUPAC NameN-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide
SMILESCC(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)C(=O)CCCC(=O)NN
InChIInChI=1S/C28H43N7O9/c1-19(36)5-2-6-23(38)30-13-15-35(27(42)10-4-9-26(41)33-29)16-14-31-24(39)7-3-8-25(40)32-18-20-11-12-21(22(37)17-20)28(43)34-44/h11-12,17,37,44H,2-10,13-16,18,29H2,1H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,43)
InChIKeyPWOLLQXADBYHIB-UHFFFAOYSA-N
XLogP-0.72
TPSA249.36 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 5-0.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide with MolForge

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Related Compounds

tert-butyl N-[[5-[bis[2-[[5-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methylamino]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]carbamate
CID 22088378
2-[2-[2-[2-[2-[2-[11-(3-sulfanylpropanoylamino)undecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10212507
5-oxohexanehydrazide
CID 126993835
N-[[3-(diethylaminomethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545187
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546459
ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
CID 67572848
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546256
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546081
4-(4-aminophenyl)-N-(5-oxohexyl)butanamide
CID 23579156
N-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 101096520
N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide
CID 118494424

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide?
The IUPAC name of N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide (CID 54212006) is N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide.
What is the SMILES notation for N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide?
The canonical SMILES for N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide is CC(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)NCc1ccc(C(=O)NO)c(O)c1)C(=O)CCCC(=O)NN.
What is the InChIKey of N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide?
The InChIKey is PWOLLQXADBYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O9/c1-19(36)5-2-6-23(38)30-13-15-35(27(42)10-4-9-26(41)33-29)16-14-31-24(39)7-3-8-25(40)32-18-20-11-12-21(22(37)17-20)28(43)34-44/h11-12,17,37,44H,2-10,13-16,18,29H2,1H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,43).
What are the key properties of N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide?
N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide has a molecular weight of 621.69 g/mol, XLogP of -0.72, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-hydrazinyl-5-oxopentanoyl)-[2-(5-oxohexanoylamino)ethyl]amino]ethyl]-N'-[[3-hydroxy-4-(hydroxycarbamoyl)phenyl]methyl]pentanediamide is sourced from PubChem (CID 54212006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).