2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C63H91N8O11S2+ — CID 167562797

About 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 167562797) has the molecular formula C63H91N8O11S2+ and a molecular weight of 1200.60 g/mol. Its IUPAC name is 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 167562797
• Molecular Formula: C63H91N8O11S2+
• Molecular Weight: 1200.60 g/mol
• Exact Mass: 1199.62
• IUPAC Name: 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SC(C)C)C3=O)C(C)C)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C63H90N8O11S2/c1-10-69-50-33-32-46(84(80,81)82)39-48(50)63(8,9)53(69)28-14-11-15-29-54-62(6,7)47-26-18-19-27-49(47)70(54)36-20-12-16-30-55(74)65-34-23-25-45(72)41-67-59(77)44(24-22-35-66-61(64)79)38-51(73)58(42(2)3)68-56(75)31-17-13-21-37-71-57(76)40-52(60(71)78)83-43(4)5/h11,14-15,18-19,26-29,32-33,39,42-44,52,58H,10,12-13,16-17,20-25,30-31,34-38,40-41H2,1-9H3,(H6-,64,65,66,67,68,74,75,77,79,80,81,82)/p+1/t44-,52?,58+/m1/s1
• InChIKey: NSLMLUNAOGGGTH-RVXUCFKMSA-O
• XLogP: 8.26
• TPSA: 274.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1200.60
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 167562797) is 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SC(C)C)C3=O)C(C)C)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is NSLMLUNAOGGGTH-RVXUCFKMSA-O. The full InChI is InChI=1S/C63H90N8O11S2/c1-10-69-50-33-32-46(84(80,81)82)39-48(50)63(8,9)53(69)28-14-11-15-29-54-62(6,7)47-26-18-19-27-49(47)70(54)36-20-12-16-30-55(74)65-34-23-25-45(72)41-67-59(77)44(24-22-35-66-61(64)79)38-51(73)58(42(2)3)68-56(75)31-17-13-21-37-71-57(76)40-52(60(71)78)83-43(4)5/h11,14-15,18-19,26-29,32-33,39,42-44,52,58H,10,12-13,16-17,20-25,30-31,34-38,40-41H2,1-9H3,(H6-,64,65,66,67,68,74,75,77,79,80,81,82)/p+1/t44-,52?,58+/m1/s1.

What are the key properties of 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1200.60 g/mol, XLogP of 8.26, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[[5-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]-4-oxopentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 167562797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).