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

C42H55N7O12 — CID 138654201

IUPACN-[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
SMILESNC(=O)[C@H](NC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)c1ccccc1
InChIInChI=1S/C42H55N7O12/c43-40(58)37(28-12-3-1-4-13-28)47-34(53)19-21-36(55)49(61)27-7-2-5-22-44-33(52)18-20-35(54)48(26-11-24-46-42(60)30-15-10-17-32(51)39(30)57)25-8-6-23-45-41(59)29-14-9-16-31(50)38(29)56/h1,3-4,9-10,12-17,37,50-51,56-57,61H,2,5-8,11,18-27H2,(H2,43,58)(H,44,52)(H,45,59)(H,46,60)(H,47,53)/t37-/m1/s1
InChIKeyRZIQKGBJLRSKFU-DIPNUNPCSA-N
MW849.94 g/mol
LogP2.08
Rot. Bonds26

About 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

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 (PubChem CID 138654201) has the molecular formula C42H55N7O12 and a molecular weight of 849.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138654201
Molecular FormulaC42H55N7O12
Molecular Weight849.94 g/mol
Exact Mass849.39
IUPAC NameN-[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
SMILESNC(=O)[C@H](NC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)c1ccccc1
InChIInChI=1S/C42H55N7O12/c43-40(58)37(28-12-3-1-4-13-28)47-34(53)19-21-36(55)49(61)27-7-2-5-22-44-33(52)18-20-35(54)48(26-11-24-46-42(60)30-15-10-17-32(51)39(30)57)25-8-6-23-45-41(59)29-14-9-16-31(50)38(29)56/h1,3-4,9-10,12-17,37,50-51,56-57,61H,2,5-8,11,18-27H2,(H2,43,58)(H,44,52)(H,45,59)(H,46,60)(H,47,53)/t37-/m1/s1
InChIKeyRZIQKGBJLRSKFU-DIPNUNPCSA-N
XLogP2.08
TPSA301.26 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.94
LogP ≤ 52.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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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'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
CID 145020457
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]-2-methylbenzamide
CID 51315358
N-[4-[3-[3-[acetyl(hydroxy)amino]propanoylamino]propyl]-4-amino-7-[(2,3-dihydroxybenzoyl)amino]heptyl]-2,3-dihydroxybenzamide
CID 102369370
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
4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 71613703
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[bis[10-[chloro(triphenyl)-λ5-phosphanyl]decyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 153461613
[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
CID 118893111
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
N-(2-amino-2-oxo-1-phenylethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51315387
N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
CID 134972228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)[C@H](NC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RZIQKGBJLRSKFU-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H55N7O12/c43-40(58)37(28-12-3-1-4-13-28)47-34(53)19-21-36(55)49(61)27-7-2-5-22-44-33(52)18-20-35(54)48(26-11-24-46-42(60)30-15-10-17-32(51)39(30)57)25-8-6-23-45-41(59)29-14-9-16-31(50)38(29)56/h1,3-4,9-10,12-17,37,50-51,56-57,61H,2,5-8,11,18-27H2,(H2,43,58)(H,44,52)(H,45,59)(H,46,60)(H,47,53)/t37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 849.94 g/mol, XLogP of 2.08, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138654201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).