(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid

C65H74N8O8S — CID 161147425

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid (PubChem CID 161147425) has the molecular formula C65H74N8O8S and a molecular weight of 1127.42 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid
• PubChem CID: 161147425
• Molecular Formula: C65H74N8O8S
• Molecular Weight: 1127.42 g/mol
• Exact Mass: 1126.54
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=C(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)=C2Oc2ccc(CC[C@@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C65H74N8O8S/c1-7-8-12-36-73-55-19-10-9-18-52(55)65(5,6)56(73)35-27-44-16-14-15-43(26-33-51-49(17-11-13-37-82(78,79)80)50-32-20-41(2)38-53(50)64(51,3)4)58(44)81-48-30-21-42(22-31-48)23-34-54(62(76)77)70-60(74)45-24-28-46(29-25-45)67-39-47-40-68-59-57(69-47)61(75)72-63(66)71-59/h9-10,18-22,24-33,35,38,40,54,67H,7-8,11-17,23,34,36-37,39H2,1-6H3,(H,70,74)(H,76,77)(H,78,79,80)(H3,66,68,71,72,75)/b33-26+,44-27+,56-35+/t54-/m1/s1
• InChIKey: KRJWXJOWDZAPMW-XSMFOQAHSA-N
• XLogP: 12.01
• TPSA: 242.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.42
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid (CID 161147425) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=C(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)=C2Oc2ccc(CC[C@@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid?

The InChIKey is KRJWXJOWDZAPMW-XSMFOQAHSA-N. The full InChI is InChI=1S/C65H74N8O8S/c1-7-8-12-36-73-55-19-10-9-18-52(55)65(5,6)56(73)35-27-44-16-14-15-43(26-33-51-49(17-11-13-37-82(78,79)80)50-32-20-41(2)38-53(50)64(51,3)4)58(44)81-48-30-21-42(22-31-48)23-34-54(62(76)77)70-60(74)45-24-28-46(29-25-45)67-39-47-40-68-59-57(69-47)61(75)72-63(66)71-59/h9-10,18-22,24-33,35,38,40,54,67H,7-8,11-17,23,34,36-37,39H2,1-6H3,(H,70,74)(H,76,77)(H,78,79,80)(H3,66,68,71,72,75)/b33-26+,44-27+,56-35+/t54-/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid has a molecular weight of 1127.42 g/mol, XLogP of 12.01, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid is sourced from PubChem (CID 161147425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).