(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid

C78H100N5O16S+ — CID 157281167

About (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid

(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid (PubChem CID 157281167) has the molecular formula C78H100N5O16S+ and a molecular weight of 1395.74 g/mol. Its IUPAC name is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid
• PubChem CID: 157281167
• Molecular Formula: C78H100N5O16S+
• Molecular Weight: 1395.74 g/mol
• Exact Mass: 1394.69
• IUPAC Name: (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)CC[C@@H](C(=O)O)N4CCN(CCCC(=O)O)C4=O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C78H99N5O16S/c1-6-7-15-43-81-65-28-13-11-26-62(65)77(2,3)69(81)39-33-57-23-18-24-58(34-40-70-78(4,5)63-27-12-14-29-66(63)82(70)44-16-17-51-100(94,95)96)73(57)99-61-36-31-56(32-37-61)52-59(74(89)90)54-68(85)64(53-55-21-9-8-10-22-55)79-71(86)41-48-98-50-49-97-47-20-25-60(84)35-38-67(75(91)92)83-46-45-80(76(83)93)42-19-30-72(87)88/h8-14,21-22,26-29,31-34,36-37,39-40,59,64,67H,6-7,15-20,23-25,30,35,38,41-54H2,1-5H3,(H4-,79,86,87,88,89,90,91,92,94,95,96)/p+1/t59-,64+,67+/m1/s1
• InChIKey: KNJQLKHCMOJBIO-NAOBHIOMSA-O
• XLogP: 12.14
• TPSA: 287.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.74
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid (CID 157281167) is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid is CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)CC[C@@H](C(=O)O)N4CCN(CCCC(=O)O)C4=O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid?

The InChIKey is KNJQLKHCMOJBIO-NAOBHIOMSA-O. The full InChI is InChI=1S/C78H99N5O16S/c1-6-7-15-43-81-65-28-13-11-26-62(65)77(2,3)69(81)39-33-57-23-18-24-58(34-40-70-78(4,5)63-27-12-14-29-66(63)82(70)44-16-17-51-100(94,95)96)73(57)99-61-36-31-56(32-37-61)52-59(74(89)90)54-68(85)64(53-55-21-9-8-10-22-55)79-71(86)41-48-98-50-49-97-47-20-25-60(84)35-38-67(75(91)92)83-46-45-80(76(83)93)42-19-30-72(87)88/h8-14,21-22,26-29,31-34,36-37,39-40,59,64,67H,6-7,15-20,23-25,30,35,38,41-54H2,1-5H3,(H4-,79,86,87,88,89,90,91,92,94,95,96)/p+1/t59-,64+,67+/m1/s1.

What are the key properties of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid?

(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid has a molecular weight of 1395.74 g/mol, XLogP of 12.14, 42 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-[3-(3-carboxypropyl)-2-oxoimidazolidin-1-yl]-5-oxooctanoic acid is sourced from PubChem (CID 157281167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).