potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate

C77H145KN10O31S3 — CID 158883601

About potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate

potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate (PubChem CID 158883601) has the molecular formula C77H145KN10O31S3 and a molecular weight of 1843.35 g/mol. Its IUPAC name is potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate.

Molecular Properties

• Compound Name: potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate
• PubChem CID: 158883601
• Molecular Formula: C77H145KN10O31S3
• Molecular Weight: 1843.35 g/mol
• Exact Mass: 1841.89
• IUPAC Name: potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate
• SMILES: CC.CC.CC.CN.CNC(=O)CCCS.CNC(=O)CCCSC1CC(=O)N(CC2CCC(C(=O)NNC(=O)[C@@]3(OCO)C[C@@H](O)[C@@H](OC)C([C@@H](O)CO)O3)CC2)C1=O.CO[C@H]1C([C@@H](O)CO)O[C@@](OCO)(C(=O)O)C[C@H]1C.CO[C@H]1C([C@@H](O)CO)O[C@](CNNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)(OCO)C[C@H]1C.O.[2H-].[H]/N=C1/CCCS1.[K+]
• InChI: InChI=1S/C27H44N4O12S.C23H37N3O9.C11H20O8.C5H11NOS.C4H7NS.3C2H6.CH5N.K.H2O.H/c1-28-20(36)4-3-9-44-19-10-21(37)31(25(19)39)12-15-5-7-16(8-6-15)24(38)29-30-26(40)27(42-14-33)11-17(34)22(41-2)23(43-27)18(35)13-32;1-14-9-23(34-13-28,35-21(17(29)11-27)20(14)33-2)12-24-25-22(32)16-5-3-15(4-6-16)10-26-18(30)7-8-19(26)31;1-6-3-11(10(15)16,18-5-13)19-9(7(14)4-12)8(6)17-2;1-6-5(7)3-2-4-8;5-4-2-1-3-6-4;4*1-2;;;/h15-19,22-23,32-35H,3-14H2,1-2H3,(H,28,36)(H,29,38)(H,30,40);7-8,14-17,20-21,24,27-29H,3-6,9-13H2,1-2H3,(H,25,32);6-9,12-14H,3-5H2,1-2H3,(H,15,16);8H,2-4H2,1H3,(H,6,7);5H,1-3H2;3*1-2H3;2H2,1H3;;1H2;/q;;;;;;;;;+1;;-1/b;;;;5-4-;;;;;;;/t15?,16?,17-,18+,19?,22-,23?,27-;14-,15?,16?,17+,20-,21?,23-;6-,7+,8-,9?,11-;;;;;;;;;/m111........./s1/i;;;;;;;;;;;1+1
• InChIKey: BASDZLFHUHTFAE-NAUUODJVSA-N
• XLogP: -4.29
• TPSA: 636.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.35
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	35

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate?

The IUPAC name of potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate (CID 158883601) is potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate.

What is the SMILES notation for potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate?

The canonical SMILES for potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate is CC.CC.CC.CN.CNC(=O)CCCS.CNC(=O)CCCSC1CC(=O)N(CC2CCC(C(=O)NNC(=O)[C@@]3(OCO)C[C@@H](O)[C@@H](OC)C([C@@H](O)CO)O3)CC2)C1=O.CO[C@H]1C([C@@H](O)CO)O[C@@](OCO)(C(=O)O)C[C@H]1C.CO[C@H]1C([C@@H](O)CO)O[C@](CNNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)(OCO)C[C@H]1C.O.[2H-].[H]/N=C1/CCCS1.[K+].

What is the InChIKey of potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate?

The InChIKey is BASDZLFHUHTFAE-NAUUODJVSA-N. The full InChI is InChI=1S/C27H44N4O12S.C23H37N3O9.C11H20O8.C5H11NOS.C4H7NS.3C2H6.CH5N.K.H2O.H/c1-28-20(36)4-3-9-44-19-10-21(37)31(25(19)39)12-15-5-7-16(8-6-15)24(38)29-30-26(40)27(42-14-33)11-17(34)22(41-2)23(43-27)18(35)13-32;1-14-9-23(34-13-28,35-21(17(29)11-27)20(14)33-2)12-24-25-22(32)16-5-3-15(4-6-16)10-26-18(30)7-8-19(26)31;1-6-3-11(10(15)16,18-5-13)19-9(7(14)4-12)8(6)17-2;1-6-5(7)3-2-4-8;5-4-2-1-3-6-4;4*1-2;;;/h15-19,22-23,32-35H,3-14H2,1-2H3,(H,28,36)(H,29,38)(H,30,40);7-8,14-17,20-21,24,27-29H,3-6,9-13H2,1-2H3,(H,25,32);6-9,12-14H,3-5H2,1-2H3,(H,15,16);8H,2-4H2,1H3,(H,6,7);5H,1-3H2;3*1-2H3;2H2,1H3;;1H2;/q;;;;;;;;;+1;;-1/b;;;;5-4-;;;;;;;/t15?,16?,17-,18+,19?,22-,23?,27-;14-,15?,16?,17+,20-,21?,23-;6-,7+,8-,9?,11-;;;;;;;;;/m111........./s1/i;;;;;;;;;;;1+1.

What are the key properties of potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate?

potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate has a molecular weight of 1843.35 g/mol, XLogP of -4.29, 34 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate is sourced from PubChem (CID 158883601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).