5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid

C35H49N5O12 — CID 118893625

IUPAC5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C35H49N5O12/c41-26-12-6-10-24(32(26)48)34(50)37-19-3-5-21-39(22-9-20-38-35(51)25-11-7-13-27(42)33(25)49)29(44)17-16-28(43)36-18-2-1-4-23-40(52)30(45)14-8-15-31(46)47/h6-7,10-13,41-42,48-49,52H,1-5,8-9,14-23H2,(H,36,43)(H,37,50)(H,38,51)(H,46,47)
InChIKeyPSHOPGWZNLWQTQ-UHFFFAOYSA-N
MW731.80 g/mol
LogP2.21
Rot. Bonds24

About 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid

5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid (PubChem CID 118893625) has the molecular formula C35H49N5O12 and a molecular weight of 731.80 g/mol. Its IUPAC name is 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid
PubChem CID118893625
Molecular FormulaC35H49N5O12
Molecular Weight731.80 g/mol
Exact Mass731.34
IUPAC Name5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C35H49N5O12/c41-26-12-6-10-24(32(26)48)34(50)37-19-3-5-21-39(22-9-20-38-35(51)25-11-7-13-27(42)33(25)49)29(44)17-16-28(43)36-18-2-1-4-23-40(52)30(45)14-8-15-31(46)47/h6-7,10-13,41-42,48-49,52H,1-5,8-9,14-23H2,(H,36,43)(H,37,50)(H,38,51)(H,46,47)
InChIKeyPSHOPGWZNLWQTQ-UHFFFAOYSA-N
XLogP2.21
TPSA266.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid with MolForge

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Related Compounds

N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
CID 145020457
N-[5-[[4-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]butanediamide
CID 138654201
4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 71613703
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide
CID 102369370
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
2-(dimethylamino)acetic acid;8-[(2-hydroxybenzoyl)amino]octanoic acid
CID 175912578
4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
CID 163181898
N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 146682101
N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 154585454
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid (CID 118893625) is 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid?
The InChIKey is PSHOPGWZNLWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O12/c41-26-12-6-10-24(32(26)48)34(50)37-19-3-5-21-39(22-9-20-38-35(51)25-11-7-13-27(42)33(25)49)29(44)17-16-28(43)36-18-2-1-4-23-40(52)30(45)14-8-15-31(46)47/h6-7,10-13,41-42,48-49,52H,1-5,8-9,14-23H2,(H,36,43)(H,37,50)(H,38,51)(H,46,47).
What are the key properties of 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid?
5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid has a molecular weight of 731.80 g/mol, XLogP of 2.21, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 118893625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).