6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C49H60N5O13S2+ — CID 91225222

About 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 91225222) has the molecular formula C49H60N5O13S2+ and a molecular weight of 991.17 g/mol. Its IUPAC name is 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 91225222
• Molecular Formula: C49H60N5O13S2+
• Molecular Weight: 991.17 g/mol
• Exact Mass: 990.36
• IUPAC Name: 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)NCC#Cc3cn([C@H]4CC[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccc(SOOO)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C49H59N5O13S2/c1-48(2)37-29-35(68-67-66-61)21-23-39(37)52(27-12-6-10-18-43(56)50-26-14-15-33-31-54(47(60)51-46(33)59)44-25-20-34(32-55)65-44)41(48)16-8-5-9-17-42-49(3,4)38-30-36(69(62,63)64)22-24-40(38)53(42)28-13-7-11-19-45(57)58/h5,8-9,16-17,21-24,29-31,34,44,55H,6-7,10-13,18-20,25-28,32H2,1-4H3,(H4-,50,51,56,57,58,59,60,61,62,63,64)/p+1/t34-,44+/m0/s1
• InChIKey: JRFPOAAVXWIGJX-LKDQARBLSA-O
• XLogP: 6.43
• TPSA: 250.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.17
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 91225222) is 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)NCC#Cc3cn([C@H]4CC[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccc(SOOO)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is JRFPOAAVXWIGJX-LKDQARBLSA-O. The full InChI is InChI=1S/C49H59N5O13S2/c1-48(2)37-29-35(68-67-66-61)21-23-39(37)52(27-12-6-10-18-43(56)50-26-14-15-33-31-54(47(60)51-46(33)59)44-25-20-34(32-55)65-44)41(48)16-8-5-9-17-42-49(3,4)38-30-36(69(62,63)64)22-24-40(38)53(42)28-13-7-11-19-45(57)58/h5,8-9,16-17,21-24,29-31,34,44,55H,6-7,10-13,18-20,25-28,32H2,1-4H3,(H4-,50,51,56,57,58,59,60,61,62,63,64)/p+1/t34-,44+/m0/s1.

What are the key properties of 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 991.17 g/mol, XLogP of 6.43, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[1-[6-[3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 91225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).