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

C83H100N5O19S2+ — CID 158844023

About (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 158844023) has the molecular formula C83H100N5O19S2+ and a molecular weight of 1535.86 g/mol. Its IUPAC name is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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: 158844023
• Molecular Formula: C83H100N5O19S2+
• Molecular Weight: 1535.86 g/mol
• Exact Mass: 1534.64
• IUPAC Name: (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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: CC1(C)C(/C=C/C2=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(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C83H99N5O19S2/c1-82(2)72(87(45-12-14-51-108(99,100)101)69-39-31-58-21-8-10-26-65(58)76(69)82)41-33-60-23-16-24-61(34-42-73-83(3,4)77-66-27-11-9-22-59(66)32-40-70(77)88(73)46-13-15-52-109(102,103)104)78(60)107-64-36-29-57(30-37-64)53-62(79(94)95)55-71(90)68(54-56-19-6-5-7-20-56)85-74(91)43-48-106-50-49-105-47-18-25-63(89)35-38-67(80(96)97)86-81(98)84-44-17-28-75(92)93/h5-11,19-22,26-27,29-34,36-37,39-42,62,67-68H,12-18,23-25,28,35,38,43-55H2,1-4H3,(H7-,84,85,86,91,92,93,94,95,96,97,98,99,100,101,102,103,104)/p+1/t62-,67+,68+/m1/s1
• InChIKey: VMOQYUQVUPMJEF-HNNAIKGYSA-O
• XLogP: 12.49
• TPSA: 358.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.86
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 158844023) is (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 CC1(C)C(/C=C/C2=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(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 VMOQYUQVUPMJEF-HNNAIKGYSA-O. The full InChI is InChI=1S/C83H99N5O19S2/c1-82(2)72(87(45-12-14-51-108(99,100)101)69-39-31-58-21-8-10-26-65(58)76(69)82)41-33-60-23-16-24-61(34-42-73-83(3,4)77-66-27-11-9-22-59(66)32-40-70(77)88(73)46-13-15-52-109(102,103)104)78(60)107-64-36-29-57(30-37-64)53-62(79(94)95)55-71(90)68(54-56-19-6-5-7-20-56)85-74(91)43-48-106-50-49-105-47-18-25-63(89)35-38-67(80(96)97)86-81(98)84-44-17-28-75(92)93/h5-11,19-22,26-27,29-34,36-37,39-42,62,67-68H,12-18,23-25,28,35,38,43-55H2,1-4H3,(H7-,84,85,86,91,92,93,94,95,96,97,98,99,100,101,102,103,104)/p+1/t62-,67+,68+/m1/s1.

What are the key properties of (2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 1535.86 g/mol, XLogP of 12.49, 43 rotatable bonds, 8 hydrogen bond donors, and 15 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-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]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 158844023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).