(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid

C59H75N4O12S+ — CID 158159072

About (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid

(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid (PubChem CID 158159072) has the molecular formula C59H75N4O12S+ and a molecular weight of 1064.33 g/mol. Its IUPAC name is (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid
• PubChem CID: 158159072
• Molecular Formula: C59H75N4O12S+
• Molecular Weight: 1064.33 g/mol
• Exact Mass: 1063.51
• IUPAC Name: (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid
• SMILES: CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C[C@H](CC(=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/C59H74N4O12S/c1-6-7-12-35-62-49-21-10-8-19-46(49)58(2,3)51(62)32-26-41-17-15-18-42(27-33-52-59(4,5)47-20-9-11-22-50(47)63(52)36-13-14-37-76(72,73)74)54(41)75-45-29-24-40(25-30-45)38-43(55(67)68)39-44(64)28-31-48(56(69)70)61-57(71)60-34-16-23-53(65)66/h8-11,19-22,24-27,29-30,32-33,43,48H,6-7,12-18,23,28,31,34-39H2,1-5H3,(H5-,60,61,65,66,67,68,69,70,71,72,73,74)/p+1/t43-,48+/m1/s1
• InChIKey: JNHYRNXNKWMXQM-DJUUDUHQSA-O
• XLogP: 10.20
• TPSA: 239.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.33
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid (CID 158159072) is (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid is CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C[C@H](CC(=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 (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid?

The InChIKey is JNHYRNXNKWMXQM-DJUUDUHQSA-O. The full InChI is InChI=1S/C59H74N4O12S/c1-6-7-12-35-62-49-21-10-8-19-46(49)58(2,3)51(62)32-26-41-17-15-18-42(27-33-52-59(4,5)47-20-9-11-22-50(47)63(52)36-13-14-37-76(72,73)74)54(41)75-45-29-24-40(25-30-45)38-43(55(67)68)39-44(64)28-31-48(56(69)70)61-57(71)60-34-16-23-53(65)66/h8-11,19-22,24-27,29-30,32-33,43,48H,6-7,12-18,23,28,31,34-39H2,1-5H3,(H5-,60,61,65,66,67,68,69,70,71,72,73,74)/p+1/t43-,48+/m1/s1.

What are the key properties of (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid?

(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid has a molecular weight of 1064.33 g/mol, XLogP of 10.20, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[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]methyl]-4-oxooctanedioic acid is sourced from PubChem (CID 158159072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).