2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane

C72H80BCl3I2N17O10PS2 — CID 159106801

About 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane

2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane (PubChem CID 159106801) has the molecular formula C72H80BCl3I2N17O10PS2 and a molecular weight of 1809.63 g/mol. Its IUPAC name is 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane.

Molecular Properties

• Compound Name: 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane
• PubChem CID: 159106801
• Molecular Formula: C72H80BCl3I2N17O10PS2
• Molecular Weight: 1809.63 g/mol
• Exact Mass: 1807.27
• IUPAC Name: 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nnc(C)n2[C@@H](C)CCCO3)cn1.Cc1ccc(B(O)O)cn1.Cc1nnc(-c2cccc(N)n2)n1[C@@H](C)CCCOc1ccc(I)cc1C(=O)O.Cc1nnc2n1[C@@H](C)CCCOc1ccc(I)cc1C(=O)Nc1cccc-2n1.O=P(Cl)(Cl)Cl.S.S
• InChI: InChI=1S/C26H26N6O2.C20H22IN5O3.C20H20IN5O2.C6H8BNO2.Cl3OP.2H2S/c1-16-9-10-20(15-27-16)19-11-12-23-21(14-19)26(33)29-24-8-4-7-22(28-24)25-31-30-18(3)32(25)17(2)6-5-13-34-23;1-12(5-4-10-29-17-9-8-14(21)11-15(17)20(27)28)26-13(2)24-25-19(26)16-6-3-7-18(22)23-16;1-12-5-4-10-28-17-9-8-14(21)11-15(17)20(27)23-18-7-3-6-16(22-18)19-25-24-13(2)26(12)19;1-5-2-3-6(4-8-5)7(9)10;1-5(2,3)4;;/h4,7-12,14-15,17H,5-6,13H2,1-3H3,(H,28,29,33);3,6-9,11-12H,4-5,10H2,1-2H3,(H2,22,23)(H,27,28);3,6-9,11-12H,4-5,10H2,1-2H3,(H,22,23,27);2-4,9-10H,1H3;;2*1H2/t17-;2*12-;;;;/m000..../s1
• InChIKey: KDZIKQSOYQZEFN-HHUMUJPBSA-N
• XLogP: 15.30
• TPSA: 363.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.63
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane?

The IUPAC name of 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane (CID 159106801) is 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane.

What is the SMILES notation for 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane?

The canonical SMILES for 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nnc(C)n2[C@@H](C)CCCO3)cn1.Cc1ccc(B(O)O)cn1.Cc1nnc(-c2cccc(N)n2)n1[C@@H](C)CCCOc1ccc(I)cc1C(=O)O.Cc1nnc2n1[C@@H](C)CCCOc1ccc(I)cc1C(=O)Nc1cccc-2n1.O=P(Cl)(Cl)Cl.S.S.

What is the InChIKey of 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane?

The InChIKey is KDZIKQSOYQZEFN-HHUMUJPBSA-N. The full InChI is InChI=1S/C26H26N6O2.C20H22IN5O3.C20H20IN5O2.C6H8BNO2.Cl3OP.2H2S/c1-16-9-10-20(15-27-16)19-11-12-23-21(14-19)26(33)29-24-8-4-7-22(28-24)25-31-30-18(3)32(25)17(2)6-5-13-34-23;1-12(5-4-10-29-17-9-8-14(21)11-15(17)20(27)28)26-13(2)24-25-19(26)16-6-3-7-18(22)23-16;1-12-5-4-10-28-17-9-8-14(21)11-15(17)20(27)23-18-7-3-6-16(22-18)19-25-24-13(2)26(12)19;1-5-2-3-6(4-8-5)7(9)10;1-5(2,3)4;;/h4,7-12,14-15,17H,5-6,13H2,1-3H3,(H,28,29,33);3,6-9,11-12H,4-5,10H2,1-2H3,(H2,22,23)(H,27,28);3,6-9,11-12H,4-5,10H2,1-2H3,(H,22,23,27);2-4,9-10H,1H3;;2*1H2/t17-;2*12-;;;;/m000..../s1.

What are the key properties of 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane?

2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane has a molecular weight of 1809.63 g/mol, XLogP of 15.30, 10 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[3-(6-amino-2-pyridinyl)-5-methyl-1,2,4-triazol-4-yl]pentoxy]-5-iodobenzoic acid;(7S)-5,7-dimethyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-iodo-5,7-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride;sulfane is sourced from PubChem (CID 159106801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).