2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid

C61H83N8O19S4+ — CID 58661378

About 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid

2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid (PubChem CID 58661378) has the molecular formula C61H83N8O19S4+ and a molecular weight of 1360.64 g/mol. Its IUPAC name is 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid
• PubChem CID: 58661378
• Molecular Formula: C61H83N8O19S4+
• Molecular Weight: 1360.64 g/mol
• Exact Mass: 1359.47
• IUPAC Name: 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CCCOc3cc([N+](=O)[O-])c(C(C)C)cc3OC)C(=O)NCC(=O)NCC(=O)SCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
• InChI: InChI=1S/C61H82N8O19S4/c1-9-67-47-26-24-41(90-87-85-78)33-44(47)60(4,5)52(67)20-12-10-13-21-53-61(6,7)45-34-42(91-88-86-79)25-27-48(45)68(53)29-17-11-14-22-54(70)62-28-16-15-19-46(59(75)65-37-56(72)64-39-58(74)89-31-32-92(80,81)82)66-57(73)38-63-55(71)23-18-30-84-51-36-49(69(76)77)43(40(2)3)35-50(51)83-8/h10,12-13,20-21,24-27,33-36,40,46H,9,11,14-19,22-23,28-32,37-39H2,1-8H3,(H7-,62,63,64,65,66,70,71,72,73,75,78,79,80,81,82)/p+1/t46-/m0/s1
• InChIKey: UFTVCEGTBMKUQJ-DXQCBLCSSA-O
• XLogP: 8.46
• TPSA: 362.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.64
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid?

The IUPAC name of 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid (CID 58661378) is 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid.

What is the SMILES notation for 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid?

The canonical SMILES for 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CCCOc3cc([N+](=O)[O-])c(C(C)C)cc3OC)C(=O)NCC(=O)NCC(=O)SCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid?

The InChIKey is UFTVCEGTBMKUQJ-DXQCBLCSSA-O. The full InChI is InChI=1S/C61H82N8O19S4/c1-9-67-47-26-24-41(90-87-85-78)33-44(47)60(4,5)52(67)20-12-10-13-21-53-61(6,7)45-34-42(91-88-86-79)25-27-48(45)68(53)29-17-11-14-22-54(70)62-28-16-15-19-46(59(75)65-37-56(72)64-39-58(74)89-31-32-92(80,81)82)66-57(73)38-63-55(71)23-18-30-84-51-36-49(69(76)77)43(40(2)3)35-50(51)83-8/h10,12-13,20-21,24-27,33-36,40,46H,9,11,14-19,22-23,28-32,37-39H2,1-8H3,(H7-,62,63,64,65,66,70,71,72,73,75,78,79,80,81,82)/p+1/t46-/m0/s1.

What are the key properties of 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid?

2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid has a molecular weight of 1360.64 g/mol, XLogP of 8.46, 40 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[(2S)-6-[6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]-2-[[2-[4-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 58661378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).