tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron

C42H74FeN6O12 — CID 158988312

IUPACtert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron
SMILESCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.[Fe]
InChIInChI=1S/C42H74N6O12.Fe/c1-33(49)46(57)28-12-6-5-9-15-35(50)19-22-39(54)47(58)29-13-8-11-27-44-38(53)21-23-40(55)48(59)30-14-7-10-26-43-37(52)20-18-36(51)17-16-34-24-31-45(32-25-34)41(56)60-42(2,3)4;/h34,57-59H,5-32H2,1-4H3,(H,43,52)(H,44,53);
InChIKeyGBSOUIFMSBSWPF-UHFFFAOYSA-N
MW910.93 g/mol
LogP5.09
Rot. Bonds31

About tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron

tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron (PubChem CID 158988312) has the molecular formula C42H74FeN6O12 and a molecular weight of 910.93 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron
PubChem CID158988312
Molecular FormulaC42H74FeN6O12
Molecular Weight910.93 g/mol
Exact Mass910.47
IUPAC Nametert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron
SMILESCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.[Fe]
InChIInChI=1S/C42H74N6O12.Fe/c1-33(49)46(57)28-12-6-5-9-15-35(50)19-22-39(54)47(58)29-13-8-11-27-44-38(53)21-23-40(55)48(59)30-14-7-10-26-43-37(52)20-18-36(51)17-16-34-24-31-45(32-25-34)41(56)60-42(2,3)4;/h34,57-59H,5-32H2,1-4H3,(H,43,52)(H,44,53);
InChIKeyGBSOUIFMSBSWPF-UHFFFAOYSA-N
XLogP5.09
TPSA243.50 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.93
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

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'-[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
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 165436541
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
14-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-3-[3-(2-methoxyethoxy)propylcarbamoyl]-6-methyl-5,8-dioxotetradecanoic acid
CID 165060537
tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 174324551
tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 123856873
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron?
The IUPAC name of tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron (CID 158988312) is tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron.
What is the SMILES notation for tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron?
The canonical SMILES for tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron is CC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.[Fe].
What is the InChIKey of tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron?
The InChIKey is GBSOUIFMSBSWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N6O12.Fe/c1-33(49)46(57)28-12-6-5-9-15-35(50)19-22-39(54)47(58)29-13-8-11-27-44-38(53)21-23-40(55)48(59)30-14-7-10-26-43-37(52)20-18-36(51)17-16-34-24-31-45(32-25-34)41(56)60-42(2,3)4;/h34,57-59H,5-32H2,1-4H3,(H,43,52)(H,44,53);.
What are the key properties of tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron?
tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron has a molecular weight of 910.93 g/mol, XLogP of 5.09, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3,6-dioxohexyl]piperidine-1-carboxylate;iron is sourced from PubChem (CID 158988312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).