tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C46H84N4O9S2 — CID 159289533

IUPACtert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(O)NO.NO
InChIInChI=1S/C23H42N2O4S.C23H39NO4S.H3NO/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-30-16-20(21(26)25-28)24-22(27)29-23(5,6)7;1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-29-16-20(21(25)26)24-22(27)28-23(5,6)7;1-2/h10,12,14,20-21,25-26,28H,8-9,11,13,15-16H2,1-7H3,(H,24,27);10,12,14,20H,8-9,11,13,15-16H2,1-7H3,(H,24,27)(H,25,26);2H,1H2/b2*18-12+,19-14+;
InChIKeyKZXYJEDZKZIGHX-QQXBVKBSSA-N
MW901.33 g/mol
LogP10.78
Rot. Bonds25

About tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 159289533) has the molecular formula C46H84N4O9S2 and a molecular weight of 901.33 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID159289533
Molecular FormulaC46H84N4O9S2
Molecular Weight901.33 g/mol
Exact Mass900.57
IUPAC Nametert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(O)NO.NO
InChIInChI=1S/C23H42N2O4S.C23H39NO4S.H3NO/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-30-16-20(21(26)25-28)24-22(27)29-23(5,6)7;1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-29-16-20(21(25)26)24-22(27)28-23(5,6)7;1-2/h10,12,14,20-21,25-26,28H,8-9,11,13,15-16H2,1-7H3,(H,24,27);10,12,14,20H,8-9,11,13,15-16H2,1-7H3,(H,24,27)(H,25,26);2H,1H2/b2*18-12+,19-14+;
InChIKeyKZXYJEDZKZIGHX-QQXBVKBSSA-N
XLogP10.78
TPSA212.70 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.33
LogP ≤ 510.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
CID 159151187
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
CID 143996644
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368663
(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 147064472
tert-butyl N-[(2R)-1-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate
CID 18664342
tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146359020
2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91367827
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(2R)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46209174

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 159289533) is tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)OC(C)(C)C)C(O)NO.NO.
What is the InChIKey of tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is KZXYJEDZKZIGHX-QQXBVKBSSA-N. The full InChI is InChI=1S/C23H42N2O4S.C23H39NO4S.H3NO/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-30-16-20(21(26)25-28)24-22(27)29-23(5,6)7;1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-29-16-20(21(25)26)24-22(27)28-23(5,6)7;1-2/h10,12,14,20-21,25-26,28H,8-9,11,13,15-16H2,1-7H3,(H,24,27);10,12,14,20H,8-9,11,13,15-16H2,1-7H3,(H,24,27)(H,25,26);2H,1H2/b2*18-12+,19-14+;.
What are the key properties of tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 901.33 g/mol, XLogP of 10.78, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 159289533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).