disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide

C73H68F3N9Na2O13 — CID 159034859

About disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide

disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide (PubChem CID 159034859) has the molecular formula C73H68F3N9Na2O13 and a molecular weight of 1382.37 g/mol. Its IUPAC name is disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide.

Molecular Properties

• Compound Name: disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide
• PubChem CID: 159034859
• Molecular Formula: C73H68F3N9Na2O13
• Molecular Weight: 1382.37 g/mol
• Exact Mass: 1381.47
• IUPAC Name: disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.[Na+].[Na+].[OH-]
• InChI: InChI=1S/C27H28FN3O4.2C23H20FN3O4.2Na.H2O/c1-27(2,3)35-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)34)15-17-8-10-18(28)11-9-17;2*24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;;;/h4-11,22H,12-16H2,1-3H3;2*1-8,19H,9-13H2,(H,28,29);;;1H2/q;;;2*+1;/p-2/t22-;2*19-;;;/m000.../s1
• InChIKey: JVIKRYRDIAYYCF-XNJXSFLHSA-L
• XLogP: 2.73
• TPSA: 270.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.37
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide?

The IUPAC name of disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide (CID 159034859) is disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide.

What is the SMILES notation for disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide?

The canonical SMILES for disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide is CC(C)(C)OC(=O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.[Na+].[Na+].[OH-].

What is the InChIKey of disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide?

The InChIKey is JVIKRYRDIAYYCF-XNJXSFLHSA-L. The full InChI is InChI=1S/C27H28FN3O4.2C23H20FN3O4.2Na.H2O/c1-27(2,3)35-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)34)15-17-8-10-18(28)11-9-17;2*24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;;;/h4-11,22H,12-16H2,1-3H3;2*1-8,19H,9-13H2,(H,28,29);;;1H2/q;;;2*+1;/p-2/t22-;2*19-;;;/m000.../s1.

What are the key properties of disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide?

disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide has a molecular weight of 1382.37 g/mol, XLogP of 2.73, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;hydroxide is sourced from PubChem (CID 159034859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).