(14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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

C32H43N7O3S — CID 165372495

About (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 165372495) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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: 165372495
• Molecular Formula: C32H43N7O3S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.31
• IUPAC Name: (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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
• SMILES: CN(C)Cc1ccc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)nc1
• InChI: InChI=1S/C32H43N7O3S/c1-31(2,3)26-16-13-23-29(35-26)39-20-21(17-32(39,4)5)11-15-25(24-14-12-22(18-33-24)19-38(6)7)34-27-9-8-10-28(36-27)43(41,42)37-30(23)40/h8-10,12-14,16,18,21,25H,11,15,17,19-20H2,1-7H3,(H,34,36)(H,37,40)/t21-,25?/m0/s1
• InChIKey: RJELVPYOEJXFPP-BWDMCYIDSA-N
• XLogP: 4.90
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 165372495) is (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 CN(C)Cc1ccc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)nc1.

What is the InChIKey of (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 RJELVPYOEJXFPP-BWDMCYIDSA-N. The full InChI is InChI=1S/C32H43N7O3S/c1-31(2,3)26-16-13-23-29(35-26)39-20-21(17-32(39,4)5)11-15-25(24-14-12-22(18-33-24)19-38(6)7)34-27-9-8-10-28(36-27)43(41,42)37-30(23)40/h8-10,12-14,16,18,21,25H,11,15,17,19-20H2,1-7H3,(H,34,36)(H,37,40)/t21-,25?/m0/s1.

What are the key properties of (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 605.81 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-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 165372495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).