(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C62H91BrN14O6S2Si2 — CID 160542191

IUPAC(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.CC(C)(C)CC[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C31H45N7O3SSi.C20H24BrN5O3S.C11H22N2Si/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(2,3)7-9-14(4,5)10-6-8-12-13-10/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6,8H,7,9H2,1-5H3,(H,12,13)/t22-;13-;/m00./s1
InChIKeyQWXWJEPCXMQFKV-HNUNYIIXSA-N
MW1328.71 g/mol
LogP10.87
Rot. Bonds7

About (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 160542191) has the molecular formula C62H91BrN14O6S2Si2 and a molecular weight of 1328.71 g/mol. Its IUPAC name is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID160542191
Molecular FormulaC62H91BrN14O6S2Si2
Molecular Weight1328.71 g/mol
Exact Mass1326.54
IUPAC Name(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.CC(C)(C)CC[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C31H45N7O3SSi.C20H24BrN5O3S.C11H22N2Si/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(2,3)7-9-14(4,5)10-6-8-12-13-10/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6,8H,7,9H2,1-5H3,(H,12,13)/t22-;13-;/m00./s1
InChIKeyQWXWJEPCXMQFKV-HNUNYIIXSA-N
XLogP10.87
TPSA255.08 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.71
LogP ≤ 510.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 160542191) is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.CC(C)(C)CC[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.
What is the InChIKey of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is QWXWJEPCXMQFKV-HNUNYIIXSA-N. The full InChI is InChI=1S/C31H45N7O3SSi.C20H24BrN5O3S.C11H22N2Si/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(2,3)7-9-14(4,5)10-6-8-12-13-10/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6,8H,7,9H2,1-5H3,(H,12,13)/t22-;13-;/m00./s1.
What are the key properties of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1328.71 g/mol, XLogP of 10.87, 7 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3,3-dimethylbutyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 160542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).