2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane

C61H78N6O16S3 — CID 158101059

IUPAC2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
SMILESC.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O.O=C(O)CC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C32H41N3O8S2.C28H33N3O8S.CH4/c1-32(2,3)45-44-19-26(29(39)33-16-10-4-5-15-27(36)34-25(30(40)41)17-28(37)38)35-31(42)43-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24;32-24(30-22(27(36)37)14-25(33)34)12-2-1-7-13-29-26(35)23(16-40)31-28(38)39-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21;/h6-9,11-14,24-26H,4-5,10,15-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,42)(H,37,38)(H,40,41);3-6,8-11,21-23,40H,1-2,7,12-16H2,(H,29,35)(H,30,32)(H,31,38)(H,33,34)(H,36,37);1H4
InChIKeyFPGIVJSBTZQHRH-UHFFFAOYSA-N
MW1247.52 g/mol
LogP7.97
Rot. Bonds32

About 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane

2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane (PubChem CID 158101059) has the molecular formula C61H78N6O16S3 and a molecular weight of 1247.52 g/mol. Its IUPAC name is 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane.

Molecular Properties

Compound Name2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
PubChem CID158101059
Molecular FormulaC61H78N6O16S3
Molecular Weight1247.52 g/mol
Exact Mass1246.46
IUPAC Name2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
SMILESC.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O.O=C(O)CC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C32H41N3O8S2.C28H33N3O8S.CH4/c1-32(2,3)45-44-19-26(29(39)33-16-10-4-5-15-27(36)34-25(30(40)41)17-28(37)38)35-31(42)43-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24;32-24(30-22(27(36)37)14-25(33)34)12-2-1-7-13-29-26(35)23(16-40)31-28(38)39-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21;/h6-9,11-14,24-26H,4-5,10,15-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,42)(H,37,38)(H,40,41);3-6,8-11,21-23,40H,1-2,7,12-16H2,(H,29,35)(H,30,32)(H,31,38)(H,33,34)(H,36,37);1H4
InChIKeyFPGIVJSBTZQHRH-UHFFFAOYSA-N
XLogP7.97
TPSA342.26 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.52
LogP ≤ 57.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane with MolForge

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Related Compounds

2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
bis(acetonitrile);6-aminohexanoic acid;3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoic acid;2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;(2,5-dioxopyrrolidin-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;(2,5-dioxopyrrolidin-1-yl) 6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoate;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 159029787
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 54566999
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 89140306
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
9H-fluoren-9-ylmethyl N-[(2S)-6-(hexadecanoylamino)-1-[[1-[[2-hydroxy-2-(methylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 146209755

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane?
The IUPAC name of 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane (CID 158101059) is 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane.
What is the SMILES notation for 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane?
The canonical SMILES for 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane is C.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O.O=C(O)CC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane?
The InChIKey is FPGIVJSBTZQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O8S2.C28H33N3O8S.CH4/c1-32(2,3)45-44-19-26(29(39)33-16-10-4-5-15-27(36)34-25(30(40)41)17-28(37)38)35-31(42)43-18-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24;32-24(30-22(27(36)37)14-25(33)34)12-2-1-7-13-29-26(35)23(16-40)31-28(38)39-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21;/h6-9,11-14,24-26H,4-5,10,15-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,42)(H,37,38)(H,40,41);3-6,8-11,21-23,40H,1-2,7,12-16H2,(H,29,35)(H,30,32)(H,31,38)(H,33,34)(H,36,37);1H4.
What are the key properties of 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane?
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane has a molecular weight of 1247.52 g/mol, XLogP of 7.97, 32 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane is sourced from PubChem (CID 158101059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).