N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

C31H49N9O11 — CID 3036082

IUPACN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C31H49N9O11/c1-23(41)37(46)20-8-3-6-18-33-26(42)13-16-29(45)39(48)22-10-4-7-19-34-27(43)14-15-28(44)38(47)21-9-2-5-17-32-24-11-12-25(40(49)50)31-30(24)35-51-36-31/h11-12,32,46-48H,2-10,13-22H2,1H3,(H,33,42)(H,34,43)
InChIKeyQJMCERSHHCUHFY-UHFFFAOYSA-N
MW723.78 g/mol
LogP2.52
Rot. Bonds26

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide (PubChem CID 3036082) has the molecular formula C31H49N9O11 and a molecular weight of 723.78 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide.

Molecular Properties

Compound NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
PubChem CID3036082
Molecular FormulaC31H49N9O11
Molecular Weight723.78 g/mol
Exact Mass723.36
IUPAC NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C31H49N9O11/c1-23(41)37(46)20-8-3-6-18-33-26(42)13-16-29(45)39(48)22-10-4-7-19-34-27(43)14-15-28(44)38(47)21-9-2-5-17-32-24-11-12-25(40(49)50)31-30(24)35-51-36-31/h11-12,32,46-48H,2-10,13-22H2,1H3,(H,33,42)(H,34,43)
InChIKeyQJMCERSHHCUHFY-UHFFFAOYSA-N
XLogP2.52
TPSA273.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.78
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide (CID 3036082) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide.
What is the SMILES notation for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The InChIKey is QJMCERSHHCUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N9O11/c1-23(41)37(46)20-8-3-6-18-33-26(42)13-16-29(45)39(48)22-10-4-7-19-34-27(43)14-15-28(44)38(47)21-9-2-5-17-32-24-11-12-25(40(49)50)31-30(24)35-51-36-31/h11-12,32,46-48H,2-10,13-22H2,1H3,(H,33,42)(H,34,43).
What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide has a molecular weight of 723.78 g/mol, XLogP of 2.52, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 3036082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).