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

C75H96N5O22S3+ — CID 158459085

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

(4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid (PubChem CID 158459085) has the molecular formula C75H96N5O22S3+ and a molecular weight of 1515.81 g/mol. Its IUPAC name is (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
• PubChem CID: 158459085
• Molecular Formula: C75H96N5O22S3+
• Molecular Weight: 1515.81 g/mol
• Exact Mass: 1514.57
• IUPAC Name: (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(CC(CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)NCCCC(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C75H95N5O22S3/c1-74(2)58-21-8-9-22-62(58)79(39-10-12-45-103(91,92)93)66(74)34-27-53-19-14-20-54(28-35-67-75(3,4)59-50-57(105(97,98)99)31-33-63(59)80(67)40-11-13-46-104(94,95)96)71(53)102-56-29-25-52(26-30-56)47-55(72(88)89)49-65(82)61(48-51-17-6-5-7-18-51)77-68(83)37-42-101-44-43-100-41-16-23-64(81)60(32-36-70(86)87)78-73(90)76-38-15-24-69(84)85/h5-9,17-18,21-22,25-31,33-35,50,55,60-61H,10-16,19-20,23-24,32,36-49H2,1-4H3,(H8-,76,77,78,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t55?,60-,61-/m0/s1
• InChIKey: DCXLDVSJJOMASG-ZXWPLKAOSA-O
• XLogP: 9.43
• TPSA: 413.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.81
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid (CID 158459085) is (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid.

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

The canonical SMILES for (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(CC(CC(=O)[C@H](Cc4ccccc4)NC(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)NCCCC(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

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

The InChIKey is DCXLDVSJJOMASG-ZXWPLKAOSA-O. The full InChI is InChI=1S/C75H95N5O22S3/c1-74(2)58-21-8-9-22-62(58)79(39-10-12-45-103(91,92)93)66(74)34-27-53-19-14-20-54(28-35-67-75(3,4)59-50-57(105(97,98)99)31-33-63(59)80(67)40-11-13-46-104(94,95)96)71(53)102-56-29-25-52(26-30-56)47-55(72(88)89)49-65(82)61(48-51-17-6-5-7-18-51)77-68(83)37-42-101-44-43-100-41-16-23-64(81)60(32-36-70(86)87)78-73(90)76-38-15-24-69(84)85/h5-9,17-18,21-22,25-31,33-35,50,55,60-61H,10-16,19-20,23-24,32,36-49H2,1-4H3,(H8-,76,77,78,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t55?,60-,61-/m0/s1.

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

(4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid has a molecular weight of 1515.81 g/mol, XLogP of 9.43, 44 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 158459085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).