(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid

C99H97F3N20O17 — CID 159835209

About (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid

(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid (PubChem CID 159835209) has the molecular formula C99H97F3N20O17 and a molecular weight of 1895.98 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
• PubChem CID: 159835209
• Molecular Formula: C99H97F3N20O17
• Molecular Weight: 1895.98 g/mol
• Exact Mass: 1894.73
• IUPAC Name: (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ncccc34)CN2C1=O.N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ncccc34)CN2C1=O.O=C(O)[C@@H]1Cc2c([nH]c3ncccc23)CN1.O=C(O)[C@@H]1Cc2c(n(CO)c3ncccc23)CN1.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ncccc23)CN1
• InChI: InChI=1S/C26H27FN4O4.C22H19FN4O4.C18H16FN3O2.C12H13N3O3.C11H11N3O2.C10H11N3O2/c1-26(2,3)35-22(32)10-12-29-24(33)20-13-19-18-5-4-11-28-23(18)30(21(19)15-31(20)25(29)34)14-16-6-8-17(27)9-7-16;23-14-5-3-13(4-6-14)11-26-18-12-27-17(10-16(18)15-2-1-8-24-20(15)26)21(30)25(22(27)31)9-7-19(28)29;19-12-5-3-11(4-6-12)10-22-16-9-21-15(18(23)24)8-14(16)13-2-1-7-20-17(13)22;16-6-15-10-5-14-9(12(17)18)4-8(10)7-2-1-3-13-11(7)15;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h4-9,11,20H,10,12-15H2,1-3H3;1-6,8,17H,7,9-12H2,(H,28,29);1-7,15,21H,8-10H2,(H,23,24);1-3,9,14,16H,4-6H2,(H,17,18);1-3,8,13H,4-5H2,(H,12,14)(H,15,16);1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t;;15-;9-;2*8-/m..0000/s1
• InChIKey: NNZCZRFEHFEMJZ-GQVDKWKDSA-N
• XLogP: 9.62
• TPSA: 505.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.98
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?

The IUPAC name of (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid (CID 159835209) is (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid is CC(C)(C)OC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ncccc34)CN2C1=O.N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ncccc34)CN2C1=O.O=C(O)[C@@H]1Cc2c([nH]c3ncccc23)CN1.O=C(O)[C@@H]1Cc2c(n(CO)c3ncccc23)CN1.O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ncccc23)CN1.

What is the InChIKey of (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?

The InChIKey is NNZCZRFEHFEMJZ-GQVDKWKDSA-N. The full InChI is InChI=1S/C26H27FN4O4.C22H19FN4O4.C18H16FN3O2.C12H13N3O3.C11H11N3O2.C10H11N3O2/c1-26(2,3)35-22(32)10-12-29-24(33)20-13-19-18-5-4-11-28-23(18)30(21(19)15-31(20)25(29)34)14-16-6-8-17(27)9-7-16;23-14-5-3-13(4-6-14)11-26-18-12-27-17(10-16(18)15-2-1-8-24-20(15)26)21(30)25(22(27)31)9-7-19(28)29;19-12-5-3-11(4-6-12)10-22-16-9-21-15(18(23)24)8-14(16)13-2-1-7-20-17(13)22;16-6-15-10-5-14-9(12(17)18)4-8(10)7-2-1-3-13-11(7)15;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h4-9,11,20H,10,12-15H2,1-3H3;1-6,8,17H,7,9-12H2,(H,28,29);1-7,15,21H,8-10H2,(H,23,24);1-3,9,14,16H,4-6H2,(H,17,18);1-3,8,13H,4-5H2,(H,12,14)(H,15,16);1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t;;15-;9-;2*8-/m..0000/s1.

What are the key properties of (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?

(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid has a molecular weight of 1895.98 g/mol, XLogP of 9.62, 19 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid is sourced from PubChem (CID 159835209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).