N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide

C34H41N6O8+ — CID 174089548

IUPACN'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
SMILESO=C(CCC(=O)NC1=CC(=[N+]2CCCCC2)C=C/C1=C1/C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCC(=O)NO)=C1O)NO
InChIInChI=1S/C34H40N6O8/c41-27(11-13-29(43)37-47)35-25-19-21(39-15-3-1-4-16-39)7-9-23(25)31-33(45)32(34(31)46)24-10-8-22(40-17-5-2-6-18-40)20-26(24)36-28(42)12-14-30(44)38-48/h7-10,19-20H,1-6,11-18H2,(H6,35,36,37,38,41,42,43,44,45,46,47,48)/p+1
InChIKeyGVSXHGOKUCLSNT-UHFFFAOYSA-O
MW661.74 g/mol
LogP2.54
Rot. Bonds10

About N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide

N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide (PubChem CID 174089548) has the molecular formula C34H41N6O8+ and a molecular weight of 661.74 g/mol. Its IUPAC name is N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
PubChem CID174089548
Molecular FormulaC34H41N6O8+
Molecular Weight661.74 g/mol
Exact Mass661.30
IUPAC NameN'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
SMILESO=C(CCC(=O)NC1=CC(=[N+]2CCCCC2)C=C/C1=C1/C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCC(=O)NO)=C1O)NO
InChIInChI=1S/C34H40N6O8/c41-27(11-13-29(43)37-47)35-25-19-21(39-15-3-1-4-16-39)7-9-23(25)31-33(45)32(34(31)46)24-10-8-22(40-17-5-2-6-18-40)20-26(24)36-28(42)12-14-30(44)38-48/h7-10,19-20H,1-6,11-18H2,(H6,35,36,37,38,41,42,43,44,45,46,47,48)/p+1
InChIKeyGVSXHGOKUCLSNT-UHFFFAOYSA-O
XLogP2.54
TPSA200.41 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 52.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide with MolForge

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Related Compounds

N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
CID 158568801
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
CID 158964523
3-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-piperidin-1-ylphenyl)propanamide
CID 110362187
2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
CID 159257086
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid
CID 162450135
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110361923
4-(1,3-dioxoisoindol-2-yl)-N-(2-fluoro-5-pyrrolidin-1-ylphenyl)butanamide
CID 110361837
2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
CID 162159530
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 90446133

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide?
The IUPAC name of N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide (CID 174089548) is N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide.
What is the SMILES notation for N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide?
The canonical SMILES for N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide is O=C(CCC(=O)NC1=CC(=[N+]2CCCCC2)C=C/C1=C1/C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCC(=O)NO)=C1O)NO.
What is the InChIKey of N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide?
The InChIKey is GVSXHGOKUCLSNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N6O8/c41-27(11-13-29(43)37-47)35-25-19-21(39-15-3-1-4-16-39)7-9-23(25)31-33(45)32(34(31)46)24-10-8-22(40-17-5-2-6-18-40)20-26(24)36-28(42)12-14-30(44)38-48/h7-10,19-20H,1-6,11-18H2,(H6,35,36,37,38,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide?
N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide has a molecular weight of 661.74 g/mol, XLogP of 2.54, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide is sourced from PubChem (CID 174089548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).