(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide

C89H107ClN20O10S3 — CID 167648575

IUPAC(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C(N)=O)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Cl)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C30H37N7O4S.C30H35N7O3S.C29H35ClN6O3S/c1-29(2,3)23-12-10-20-27(34-23)37-17-18(16-30(37,4)5)9-11-21(22-15-19(26(31)38)13-14-32-22)33-24-7-6-8-25(35-24)42(40,41)36-28(20)39;1-29(2,3)24-12-10-21-27(34-24)37-18-20(16-30(37,4)5)9-11-22(23-15-19(17-31)13-14-32-23)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38;1-28(2,3)23-12-10-20-26(33-23)36-17-18(16-29(36,4)5)9-11-21(22-15-19(30)13-14-31-22)32-24-7-6-8-25(34-24)40(38,39)35-27(20)37/h6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-8,10,12-15,20,22H,9,11,16,18H2,1-5H3,(H,33,35)(H,36,38);6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37)/t18-,21?;20-,22?;18-,21?/m000/s1
InChIKeyQFYAMIILLBKQDZ-IIQUINLZSA-N
MW1748.62 g/mol
LogP14.14
Rot. Bonds4

About (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide

(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide (PubChem CID 167648575) has the molecular formula C89H107ClN20O10S3 and a molecular weight of 1748.62 g/mol. Its IUPAC name is (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide
PubChem CID167648575
Molecular FormulaC89H107ClN20O10S3
Molecular Weight1748.62 g/mol
Exact Mass1746.73
IUPAC Name(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C(N)=O)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Cl)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C30H37N7O4S.C30H35N7O3S.C29H35ClN6O3S/c1-29(2,3)23-12-10-20-27(34-23)37-17-18(16-30(37,4)5)9-11-21(22-15-19(26(31)38)13-14-32-22)33-24-7-6-8-25(35-24)42(40,41)36-28(20)39;1-29(2,3)24-12-10-21-27(34-24)37-18-20(16-30(37,4)5)9-11-22(23-15-19(17-31)13-14-32-23)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38;1-28(2,3)23-12-10-20-26(33-23)36-17-18(16-29(36,4)5)9-11-21(22-15-19(30)13-14-31-22)32-24-7-6-8-25(34-24)40(38,39)35-27(20)37/h6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-8,10,12-15,20,22H,9,11,16,18H2,1-5H3,(H,33,35)(H,36,38);6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37)/t18-,21?;20-,22?;18-,21?/m000/s1
InChIKeyQFYAMIILLBKQDZ-IIQUINLZSA-N
XLogP14.14
TPSA418.42 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.62
LogP ≤ 514.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide?
The IUPAC name of (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide (CID 167648575) is (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide.
What is the SMILES notation for (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide?
The canonical SMILES for (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C(N)=O)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(Cl)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide?
The InChIKey is QFYAMIILLBKQDZ-IIQUINLZSA-N. The full InChI is InChI=1S/C30H37N7O4S.C30H35N7O3S.C29H35ClN6O3S/c1-29(2,3)23-12-10-20-27(34-23)37-17-18(16-30(37,4)5)9-11-21(22-15-19(26(31)38)13-14-32-22)33-24-7-6-8-25(35-24)42(40,41)36-28(20)39;1-29(2,3)24-12-10-21-27(34-24)37-18-20(16-30(37,4)5)9-11-22(23-15-19(17-31)13-14-32-23)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38;1-28(2,3)23-12-10-20-26(33-23)36-17-18(16-29(36,4)5)9-11-21(22-15-19(30)13-14-31-22)32-24-7-6-8-25(34-24)40(38,39)35-27(20)37/h6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-8,10,12-15,20,22H,9,11,16,18H2,1-5H3,(H,33,35)(H,36,38);6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37)/t18-,21?;20-,22?;18-,21?/m000/s1.
What are the key properties of (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide?
(14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide has a molecular weight of 1748.62 g/mol, XLogP of 14.14, 4 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-tert-butyl-17-(4-chloro-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;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carbonitrile;2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]pyridine-4-carboxamide is sourced from PubChem (CID 167648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).