2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C76H88FN6O14S2+ — CID 173475113

About 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 173475113) has the molecular formula C76H88FN6O14S2+ and a molecular weight of 1392.70 g/mol. Its IUPAC name is 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 173475113
• Molecular Formula: C76H88FN6O14S2+
• Molecular Weight: 1392.70 g/mol
• Exact Mass: 1391.58
• IUPAC Name: 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCCCC(=O)Nc3ccc(C(=O)N[C@@H](Cc4cccc(C)c4)C(=O)N[C@@H](COCc4ccccc4)C(=O)COC(=O)c4c(C)cccc4C)c(F)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C76H87FN6O14S2/c1-9-82-64-38-35-56(98(90,91)92)45-59(64)75(5,6)67(82)30-16-11-17-31-68-76(7,8)60-46-57(99(93,94)95)36-39-65(60)83(68)41-21-13-19-32-69(85)78-40-20-12-18-33-70(86)79-55-34-37-58(61(77)44-55)72(87)80-62(43-54-29-22-24-50(2)42-54)73(88)81-63(48-96-47-53-27-14-10-15-28-53)66(84)49-97-74(89)71-51(3)25-23-26-52(71)4/h10-11,14-17,22-31,34-39,42,44-46,62-63H,9,12-13,18-21,32-33,40-41,43,47-49H2,1-8H3,(H5-,78,79,80,81,85,86,87,88,90,91,92,93,94,95)/p+1/t62-,63-/m0/s1
• InChIKey: YJMPPYBKZBTWTR-NTGUUYCISA-O
• XLogP: 11.78
• TPSA: 283.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.70
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]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 173475113) is 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-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-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCCCC(=O)Nc3ccc(C(=O)N[C@@H](Cc4cccc(C)c4)C(=O)N[C@@H](COCc4ccccc4)C(=O)COC(=O)c4c(C)cccc4C)c(F)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is YJMPPYBKZBTWTR-NTGUUYCISA-O. The full InChI is InChI=1S/C76H87FN6O14S2/c1-9-82-64-38-35-56(98(90,91)92)45-59(64)75(5,6)67(82)30-16-11-17-31-68-76(7,8)60-46-57(99(93,94)95)36-39-65(60)83(68)41-21-13-19-32-69(85)78-40-20-12-18-33-70(86)79-55-34-37-58(61(77)44-55)72(87)80-62(43-54-29-22-24-50(2)42-54)73(88)81-63(48-96-47-53-27-14-10-15-28-53)66(84)49-97-74(89)71-51(3)25-23-26-52(71)4/h10-11,14-17,22-31,34-39,42,44-46,62-63H,9,12-13,18-21,32-33,40-41,43,47-49H2,1-8H3,(H5-,78,79,80,81,85,86,87,88,90,91,92,93,94,95)/p+1/t62-,63-/m0/s1.

What are the key properties of 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1392.70 g/mol, XLogP of 11.78, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[[6-[4-[[(2S)-1-[[(2S)-4-(2,6-dimethylbenzoyl)oxy-3-oxo-1-phenylmethoxybutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluoroanilino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 173475113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).