N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid

C31H55N7O12S4 — CID 143937285

IUPACN-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)c1ccc(NCCSNS)cc1.CNC(=O)CNC(=O)CNC(=O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.CS(=O)O
InChIInChI=1S/C17H30N4O9S.C13H21N3OS2.CH4O2S/c1-16(2,9-17(3,4)15(26)27)14(25)21-10(8-31(28,29)30)13(24)20-7-12(23)19-6-11(22)18-5;1-2-3-8-15-13(17)11-4-6-12(7-5-11)14-9-10-19-16-18;1-4(2)3/h10H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29,30);4-7,14,16,18H,2-3,8-10H2,1H3,(H,15,17);1H3,(H,2,3)
InChIKeySSYUMKNVDKAHFS-UHFFFAOYSA-N
MW846.09 g/mol
LogP0.41
Rot. Bonds21

About N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid

N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 143937285) has the molecular formula C31H55N7O12S4 and a molecular weight of 846.09 g/mol. Its IUPAC name is N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound NameN-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID143937285
Molecular FormulaC31H55N7O12S4
Molecular Weight846.09 g/mol
Exact Mass845.28
IUPAC NameN-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)c1ccc(NCCSNS)cc1.CNC(=O)CNC(=O)CNC(=O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.CS(=O)O
InChIInChI=1S/C17H30N4O9S.C13H21N3OS2.CH4O2S/c1-16(2,9-17(3,4)15(26)27)14(25)21-10(8-31(28,29)30)13(24)20-7-12(23)19-6-11(22)18-5;1-2-3-8-15-13(17)11-4-6-12(7-5-11)14-9-10-19-16-18;1-4(2)3/h10H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29,30);4-7,14,16,18H,2-3,8-10H2,1H3,(H,15,17);1H3,(H,2,3)
InChIKeySSYUMKNVDKAHFS-UHFFFAOYSA-N
XLogP0.41
TPSA298.53 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 50.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid (CID 143937285) is N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid is CCCCNC(=O)c1ccc(NCCSNS)cc1.CNC(=O)CNC(=O)CNC(=O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.CS(=O)O.
What is the InChIKey of N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SSYUMKNVDKAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O9S.C13H21N3OS2.CH4O2S/c1-16(2,9-17(3,4)15(26)27)14(25)21-10(8-31(28,29)30)13(24)20-7-12(23)19-6-11(22)18-5;1-2-3-8-15-13(17)11-4-6-12(7-5-11)14-9-10-19-16-18;1-4(2)3/h10H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29,30);4-7,14,16,18H,2-3,8-10H2,1H3,(H,15,17);1H3,(H,2,3).
What are the key properties of N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid?
N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 846.09 g/mol, XLogP of 0.41, 21 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(sulfanylamino)sulfanylethylamino]benzamide;methanesulfinic acid;2,2,4,4-tetramethyl-5-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 143937285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).