1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide

C21H38N6O9 — CID 13417378

IUPAC1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
SMILESCC(=O)N(O)CCCNC(=O)CC(CC(=O)NCCCN(O)C(C)=O)C(=O)NCCCN(O)C(C)=O
InChIInChI=1S/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)
InChIKeyKVLKCURTYHVKNO-UHFFFAOYSA-N
MW518.57 g/mol
LogP-1.39
Rot. Bonds17

About 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide (PubChem CID 13417378) has the molecular formula C21H38N6O9 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
PubChem CID13417378
Molecular FormulaC21H38N6O9
Molecular Weight518.57 g/mol
Exact Mass518.27
IUPAC Name1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
SMILESCC(=O)N(O)CCCNC(=O)CC(CC(=O)NCCCN(O)C(C)=O)C(=O)NCCCN(O)C(C)=O
InChIInChI=1S/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)
InChIKeyKVLKCURTYHVKNO-UHFFFAOYSA-N
XLogP-1.39
TPSA208.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
CID 46173220
1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide
CID 10132786
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
2-N,6-N-bis[3-[acetyl(hydroxy)amino]propyl]pyridine-2,6-dicarboxamide
CID 13417375
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(2-methylhydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 166726509
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(propylamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 101086377
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide (CID 13417378) is 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide is CC(=O)N(O)CCCNC(=O)CC(CC(=O)NCCCN(O)C(C)=O)C(=O)NCCCN(O)C(C)=O.
What is the InChIKey of 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide?
The InChIKey is KVLKCURTYHVKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33).
What are the key properties of 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide has a molecular weight of 518.57 g/mol, XLogP of -1.39, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide is sourced from PubChem (CID 13417378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).