N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide

C30H42IN5O9 — CID 145020457

IUPACN'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
SMILESO=C(CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)NCCCCCN(O)I
InChIInChI=1S/C30H42IN5O9/c31-36(45)20-4-1-2-15-32-25(39)13-14-26(40)35(19-8-17-34-30(44)22-10-7-12-24(38)28(22)42)18-5-3-16-33-29(43)21-9-6-11-23(37)27(21)41/h6-7,9-12,37-38,41-42,45H,1-5,8,13-20H2,(H,32,39)(H,33,43)(H,34,44)
InChIKeyRODGHIPKQAPSDH-UHFFFAOYSA-N
MW743.60 g/mol
LogP2.78
Rot. Bonds20

About N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide

N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide (PubChem CID 145020457) has the molecular formula C30H42IN5O9 and a molecular weight of 743.60 g/mol. Its IUPAC name is N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide.

Molecular Properties

Compound NameN'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
PubChem CID145020457
Molecular FormulaC30H42IN5O9
Molecular Weight743.60 g/mol
Exact Mass743.20
IUPAC NameN'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
SMILESO=C(CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)NCCCCCN(O)I
InChIInChI=1S/C30H42IN5O9/c31-36(45)20-4-1-2-15-32-25(39)13-14-26(40)35(19-8-17-34-30(44)22-10-7-12-24(38)28(22)42)18-5-3-16-33-29(43)21-9-6-11-23(37)27(21)41/h6-7,9-12,37-38,41-42,45H,1-5,8,13-20H2,(H,32,39)(H,33,43)(H,34,44)
InChIKeyRODGHIPKQAPSDH-UHFFFAOYSA-N
XLogP2.78
TPSA212.00 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.60
LogP ≤ 52.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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
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
N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide
CID 102369370
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
CID 134972228
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
2-hydroxy-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 167022462
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide?
The IUPAC name of N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide (CID 145020457) is N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide.
What is the SMILES notation for N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide?
The canonical SMILES for N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide is O=C(CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)NCCCCCN(O)I.
What is the InChIKey of N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide?
The InChIKey is RODGHIPKQAPSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42IN5O9/c31-36(45)20-4-1-2-15-32-25(39)13-14-26(40)35(19-8-17-34-30(44)22-10-7-12-24(38)28(22)42)18-5-3-16-33-29(43)21-9-6-11-23(37)27(21)41/h6-7,9-12,37-38,41-42,45H,1-5,8,13-20H2,(H,32,39)(H,33,43)(H,34,44).
What are the key properties of N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide?
N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide has a molecular weight of 743.60 g/mol, XLogP of 2.78, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide is sourced from PubChem (CID 145020457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).