(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid

C76H98N5O16S+ — CID 158759032

About (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid

(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid (PubChem CID 158759032) has the molecular formula C76H98N5O16S+ and a molecular weight of 1369.71 g/mol. Its IUPAC name is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid
• PubChem CID: 158759032
• Molecular Formula: C76H98N5O16S+
• Molecular Weight: 1369.71 g/mol
• Exact Mass: 1368.67
• IUPAC Name: (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid
• SMILES: CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C76H97N5O16S/c1-6-7-15-43-80-64-28-13-11-26-60(64)75(2,3)67(80)39-33-55-23-18-24-56(34-40-68-76(4,5)61-27-12-14-29-65(61)81(68)44-16-17-49-98(92,93)94)71(55)97-59-36-31-54(32-37-59)50-57(72(87)88)52-66(83)63(51-53-21-9-8-10-22-53)78-69(84)41-46-96-48-47-95-45-20-25-58(82)35-38-62(73(89)90)79-74(91)77-42-19-30-70(85)86/h8-14,21-22,26-29,31-34,36-37,39-40,57,62-63H,6-7,15-20,23-25,30,35,38,41-52H2,1-5H3,(H6-,77,78,79,84,85,86,87,88,89,90,91,92,93,94)/p+1/t57-,62+,63+/m1/s1
• InChIKey: JHIVPGIFGSHZIW-WTUHSOLESA-O
• XLogP: 11.70
• TPSA: 304.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1369.71
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	7
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-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid (CID 158759032) is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid is CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)C(=CC=C3N(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-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid?

The InChIKey is JHIVPGIFGSHZIW-WTUHSOLESA-O. The full InChI is InChI=1S/C76H97N5O16S/c1-6-7-15-43-80-64-28-13-11-26-60(64)75(2,3)67(80)39-33-55-23-18-24-56(34-40-68-76(4,5)61-27-12-14-29-65(61)81(68)44-16-17-49-98(92,93)94)71(55)97-59-36-31-54(32-37-59)50-57(72(87)88)52-66(83)63(51-53-21-9-8-10-22-53)78-69(84)41-46-96-48-47-95-45-20-25-58(82)35-38-62(73(89)90)79-74(91)77-42-19-30-70(85)86/h8-14,21-22,26-29,31-34,36-37,39-40,57,62-63H,6-7,15-20,23-25,30,35,38,41-52H2,1-5H3,(H6-,77,78,79,84,85,86,87,88,89,90,91,92,93,94)/p+1/t57-,62+,63+/m1/s1.

What are the key properties of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid?

(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid has a molecular weight of 1369.71 g/mol, XLogP of 11.70, 42 rotatable bonds, 7 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-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[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-carboxypropylcarbamoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 158759032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).