(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)

C138H162N20O28S5+2 — CID 161237438

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide) (PubChem CID 161237438) has the molecular formula C138H162N20O28S5+2 and a molecular weight of 2709.26 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
• PubChem CID: 161237438
• Molecular Formula: C138H162N20O28S5+2
• Molecular Weight: 2709.26 g/mol
• Exact Mass: 2707.05
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(c3ccc(C(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C)cc3)C(=CC=C3N(CCCCCC(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C70H82N10O13S2.C68H78N10O9S.2O3S/c1-7-8-11-38-79-57-33-30-52(94(87,88)89)40-54(57)69(3,4)59(79)35-23-45-15-13-16-46(63(45)93-51-28-19-44(2)20-29-51)24-36-60-70(5,6)55-41-53(95(90,91)92)31-34-58(55)80(60)39-12-9-10-18-61(82)72-37-14-17-50(81)27-32-56(67(85)86)76-65(83)47-21-25-48(26-22-47)73-42-49-43-74-64-62(75-49)66(84)78-68(71)77-64;1-6-7-12-39-77-55-22-10-8-20-52(55)67(2,3)57(77)36-30-44-17-15-18-45(31-37-58-68(4,5)53-21-9-11-23-56(53)78(58)40-13-14-41-88(85,86)87)59(44)46-24-26-47(27-25-46)62(80)70-38-16-19-51(79)34-35-54(65(83)84)74-63(81)48-28-32-49(33-29-48)71-42-50-43-72-61-60(73-50)64(82)76-66(69)75-61;2*1-4(2)3/h19-26,28-31,33-36,40-41,43,56H,7-18,27,32,37-39,42H2,1-6H3,(H8-,71,72,73,74,76,77,78,82,83,84,85,86,87,88,89,90,91,92);8-11,20-33,36-37,43,54H,6-7,12-19,34-35,38-42H2,1-5H3,(H7-,69,70,71,72,74,75,76,80,81,82,83,84,85,86,87);;/p+2/t56-;54-;;/m00../s1
• InChIKey: UZOGKOQXDMHJHD-HOCIXLMUSA-P
• XLogP: 19.32
• TPSA: 731.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 57
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2709.26
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

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)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide) (CID 161237438) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide).

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide) is CCCCC[N+]1=C(/C=C/C2=C(c3ccc(C(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(C=CC2=C(Oc3ccc(C)cc3)C(=CC=C3N(CCCCCC(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)?

The InChIKey is UZOGKOQXDMHJHD-HOCIXLMUSA-P. The full InChI is InChI=1S/C70H82N10O13S2.C68H78N10O9S.2O3S/c1-7-8-11-38-79-57-33-30-52(94(87,88)89)40-54(57)69(3,4)59(79)35-23-45-15-13-16-46(63(45)93-51-28-19-44(2)20-29-51)24-36-60-70(5,6)55-41-53(95(90,91)92)31-34-58(55)80(60)39-12-9-10-18-61(82)72-37-14-17-50(81)27-32-56(67(85)86)76-65(83)47-21-25-48(26-22-47)73-42-49-43-74-64-62(75-49)66(84)78-68(71)77-64;1-6-7-12-39-77-55-22-10-8-20-52(55)67(2,3)57(77)36-30-44-17-15-18-45(31-37-58-68(4,5)53-21-9-11-23-56(53)78(58)40-13-14-41-88(85,86)87)59(44)46-24-26-47(27-25-46)62(80)70-38-16-19-51(79)34-35-54(65(83)84)74-63(81)48-28-32-49(33-29-48)71-42-50-43-72-61-60(73-50)64(82)76-66(69)75-61;2*1-4(2)3/h19-26,28-31,33-36,40-41,43,56H,7-18,27,32,37-39,42H2,1-6H3,(H8-,71,72,73,74,76,77,78,82,83,84,85,86,87,88,89,90,91,92);8-11,20-33,36-37,43,54H,6-7,12-19,34-35,38-42H2,1-5H3,(H7-,69,70,71,72,74,75,76,80,81,82,83,84,85,86,87);;/p+2/t56-;54-;;/m00../s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide) has a molecular weight of 2709.26 g/mol, XLogP of 19.32, 57 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[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]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 161237438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).