(3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid

C106H117F4N9O24S4+2 — CID 157178152

About (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid

(3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid (PubChem CID 157178152) has the molecular formula C106H117F4N9O24S4+2 and a molecular weight of 2105.40 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid
• PubChem CID: 157178152
• Molecular Formula: C106H117F4N9O24S4+2
• Molecular Weight: 2105.40 g/mol
• Exact Mass: 2103.70
• IUPAC Name: (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)C(C)C)C(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C106H115F4N9O24S4/c1-11-116-80-38-31-70(146(136,137)138)57-75(80)105(7,8)88(116)24-14-12-15-25-89-106(9,10)76-58-71(147(139,140)141)32-39-81(76)119(89)46-19-13-16-26-90(123)113-100(61(4)5)104(130)112-77(35-40-91(124)125)103(129)114-99(60(2)3)83(121)53-66(54-92(126)127)84(122)59-142-101-97(109)95(107)94(96(108)98(101)110)82(120)22-20-45-111-102(128)63-41-47-115(48-42-63)144(131,132)87-23-18-17-21-74(87)93-72-33-28-67(117-49-43-64-51-62(6)27-36-78(64)117)55-85(72)143-86-56-68(29-34-73(86)93)118-50-44-65-52-69(145(133,134)135)30-37-79(65)118/h12,14-15,17-18,21,23-25,27-34,36-39,51-52,55-58,60-61,63,66,77,99-100H,11,13,16,19-20,22,26,35,40-50,53-54,59H2,1-10H3,(H7-2,111,112,113,114,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141)/p+2/t66-,77-,99-,100-/m0/s1
• InChIKey: OZCKQPHPYVRBCM-DDDNSAJASA-P
• XLogP: 14.42
• TPSA: 477.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.40
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid?

The IUPAC name of (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid (CID 157178152) is (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid.

What is the SMILES notation for (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid?

The canonical SMILES for (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)C(C)C)C(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid?

The InChIKey is OZCKQPHPYVRBCM-DDDNSAJASA-P. The full InChI is InChI=1S/C106H115F4N9O24S4/c1-11-116-80-38-31-70(146(136,137)138)57-75(80)105(7,8)88(116)24-14-12-15-25-89-106(9,10)76-58-71(147(139,140)141)32-39-81(76)119(89)46-19-13-16-26-90(123)113-100(61(4)5)104(130)112-77(35-40-91(124)125)103(129)114-99(60(2)3)83(121)53-66(54-92(126)127)84(122)59-142-101-97(109)95(107)94(96(108)98(101)110)82(120)22-20-45-111-102(128)63-41-47-115(48-42-63)144(131,132)87-23-18-17-21-74(87)93-72-33-28-67(117-49-43-64-51-62(6)27-36-78(64)117)55-85(72)143-86-56-68(29-34-73(86)93)118-50-44-65-52-69(145(133,134)135)30-37-79(65)118/h12,14-15,17-18,21,23-25,27-34,36-39,51-52,55-58,60-61,63,66,77,99-100H,11,13,16,19-20,22,26,35,40-50,53-54,59H2,1-10H3,(H7-2,111,112,113,114,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141)/p+2/t66-,77-,99-,100-/m0/s1.

What are the key properties of (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid?

(3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid has a molecular weight of 2105.40 g/mol, XLogP of 14.42, 42 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[[(2S)-4-carboxy-2-[[(2S)-2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]butanoyl]amino]-7-methyl-5-oxo-3-[2-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]acetyl]octanoic acid is sourced from PubChem (CID 157178152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).