2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide

C87H126N17O21S4+ — CID 158146714

About 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide

2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide (PubChem CID 158146714) has the molecular formula C87H126N17O21S4+ and a molecular weight of 1874.33 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide
• PubChem CID: 158146714
• Molecular Formula: C87H126N17O21S4+
• Molecular Weight: 1874.33 g/mol
• Exact Mass: 1872.82
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide
• SMILES: CCCOCCOCCOCCNC(=O)COCC(N)=O.CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@@H]3NC(=O)CSC[C@@H](C(=O)NC)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC3=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C74H99N15O15S4.C13H26N2O6/c1-7-88-58-34-33-47(108(102,103)104)39-49(58)74(4,5)59(88)30-15-9-8-10-16-31-60-73(2,3)48-26-18-19-29-57(48)89(60)37-22-12-17-32-61(90)78-35-21-20-27-51-67(97)86-55-43-106-107-44-56(71(101)84-52(38-46-24-13-11-14-25-46)68(98)85-54(65(95)77-6)42-105-45-63(92)81-51)87-69(99)53(40-64(93)94)82-62(91)41-80-66(96)50(83-70(55)100)28-23-36-79-72(75)76;1-2-4-18-6-8-20-9-7-19-5-3-15-13(17)11-21-10-12(14)16/h8-11,13-16,18-19,24-26,29-31,33-34,39,50-56H,7,12,17,20-23,27-28,32,35-38,40-45H2,1-6H3,(H15-,75,76,77,78,79,80,81,82,83,84,85,86,87,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104);2-11H2,1H3,(H2,14,16)(H,15,17)/p+1/t50-,51-,52-,53-,54-,55-,56-;/m0./s1
• InChIKey: FUPKKBUUDMUKRZ-KZYGOIIYSA-O
• XLogP: 1.76
• TPSA: 562.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.33
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide?

The IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide (CID 158146714) is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide.

What is the SMILES notation for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide?

The canonical SMILES for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide is CCCOCCOCCOCCNC(=O)COCC(N)=O.CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@@H]3NC(=O)CSC[C@@H](C(=O)NC)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC3=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide?

The InChIKey is FUPKKBUUDMUKRZ-KZYGOIIYSA-O. The full InChI is InChI=1S/C74H99N15O15S4.C13H26N2O6/c1-7-88-58-34-33-47(108(102,103)104)39-49(58)74(4,5)59(88)30-15-9-8-10-16-31-60-73(2,3)48-26-18-19-29-57(48)89(60)37-22-12-17-32-61(90)78-35-21-20-27-51-67(97)86-55-43-106-107-44-56(71(101)84-52(38-46-24-13-11-14-25-46)68(98)85-54(65(95)77-6)42-105-45-63(92)81-51)87-69(99)53(40-64(93)94)82-62(91)41-80-66(96)50(83-70(55)100)28-23-36-79-72(75)76;1-2-4-18-6-8-20-9-7-19-5-3-15-13(17)11-21-10-12(14)16/h8-11,13-16,18-19,24-26,29-31,33-34,39,50-56H,7,12,17,20-23,27-28,32,35-38,40-45H2,1-6H3,(H15-,75,76,77,78,79,80,81,82,83,84,85,86,87,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104);2-11H2,1H3,(H2,14,16)(H,15,17)/p+1/t50-,51-,52-,53-,54-,55-,56-;/m0./s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide?

2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide has a molecular weight of 1874.33 g/mol, XLogP of 1.76, 41 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]butyl]-10-(methylcarbamoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethoxy]acetamide is sourced from PubChem (CID 158146714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).