2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C66H87N8O12S+ — CID 158010957

IUPAC2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C66H86N8O12S/c1-8-72-54-35-34-50(87(83,84)85)43-52(54)66(6,7)56(72)27-13-9-14-28-57-65(4,5)51-25-16-17-26-53(51)73(57)40-18-10-12-23-49(75)24-21-39-69-64(82)86-44-46-30-32-48(33-31-46)70-62(80)47(22-20-38-68-63(67)81)42-55(76)61(45(2)3)71-58(77)29-15-11-19-41-74-59(78)36-37-60(74)79/h9,13-14,16-17,25-28,30-37,43,45,47,61H,8,10-12,15,18-24,29,38-42,44H2,1-7H3,(H6-,67,68,69,70,71,77,80,81,82,83,84,85)/p+1/t47-,61+/m1/s1
InChIKeyVNWGNKWAMRNBOM-IDYHXQRYSA-O
MW1216.53 g/mol
LogP9.55
Rot. Bonds34

About 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 158010957) has the molecular formula C66H87N8O12S+ and a molecular weight of 1216.53 g/mol. Its IUPAC name is 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
PubChem CID158010957
Molecular FormulaC66H87N8O12S+
Molecular Weight1216.53 g/mol
Exact Mass1215.62
IUPAC Name2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C66H86N8O12S/c1-8-72-54-35-34-50(87(83,84)85)43-52(54)66(6,7)56(72)27-13-9-14-28-57-65(4,5)51-25-16-17-26-53(51)73(57)40-18-10-12-23-49(75)24-21-39-69-64(82)86-44-46-30-32-48(33-31-46)70-62(80)47(22-20-38-68-63(67)81)42-55(76)61(45(2)3)71-58(77)29-15-11-19-41-74-59(78)36-37-60(74)79/h9,13-14,16-17,25-28,30-37,43,45,47,61H,8,10-12,15,18-24,29,38-42,44H2,1-7H3,(H6-,67,68,69,70,71,77,80,81,82,83,84,85)/p+1/t47-,61+/m1/s1
InChIKeyVNWGNKWAMRNBOM-IDYHXQRYSA-O
XLogP9.55
TPSA283.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.53
LogP ≤ 59.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid with MolForge

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Related Compounds

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
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
CID 10417388
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
(2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 10055120
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
2-[5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163568967
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-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-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 158010957) is 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-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-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-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-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-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)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is VNWGNKWAMRNBOM-IDYHXQRYSA-O. The full InChI is InChI=1S/C66H86N8O12S/c1-8-72-54-35-34-50(87(83,84)85)43-52(54)66(6,7)56(72)27-13-9-14-28-57-65(4,5)51-25-16-17-26-53(51)73(57)40-18-10-12-23-49(75)24-21-39-69-64(82)86-44-46-30-32-48(33-31-46)70-62(80)47(22-20-38-68-63(67)81)42-55(76)61(45(2)3)71-58(77)29-15-11-19-41-74-59(78)36-37-60(74)79/h9,13-14,16-17,25-28,30-37,43,45,47,61H,8,10-12,15,18-24,29,38-42,44H2,1-7H3,(H6-,67,68,69,70,71,77,80,81,82,83,84,85)/p+1/t47-,61+/m1/s1.
What are the key properties of 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1216.53 g/mol, XLogP of 9.55, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[9-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 158010957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).