(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride

C30H40ClN7O3S — CID 164519205

IUPAC(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.Cl
InChIInChI=1S/C30H39N7O3S.ClH/c1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;/h6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);1H/t19-,23+;/m0./s1
InChIKeyFWOVSABTCHEWFU-ADMBKAPUSA-N
MW614.22 g/mol
LogP4.72
Rot. Bonds2

About (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride

(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride (PubChem CID 164519205) has the molecular formula C30H40ClN7O3S and a molecular weight of 614.22 g/mol. Its IUPAC name is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride.

Molecular Properties

Compound Name(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride
PubChem CID164519205
Molecular FormulaC30H40ClN7O3S
Molecular Weight614.22 g/mol
Exact Mass613.26
IUPAC Name(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.Cl
InChIInChI=1S/C30H39N7O3S.ClH/c1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;/h6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);1H/t19-,23+;/m0./s1
InChIKeyFWOVSABTCHEWFU-ADMBKAPUSA-N
XLogP4.72
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.22
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride with MolForge

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Related Compounds

(14S,17S)-17-[6-(azetidin-3-yl)-2-pyridinyl]-8-tert-butyl-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 165372644
(14S)-17-[5-(2-aminoethyl)-2-pyridinyl]-8-tert-butyl-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 165372461
(14S)-17-(5-amino-2-pyridinyl)-8-tert-butyl-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 164519084
(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
(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-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 165372529
(14S,17S)-8-tert-butyl-12,12-dimethyl-17-[4-(oxetan-3-yl)-2-pyridinyl]-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 165372587
3-[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]-4-pyridinyl]propanenitrile
CID 164519093
(14S)-8-tert-butyl-17-[5-(3,6-dihydro-2H-pyran-4-yl)-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 165372453
(14S)-17-[4-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;bis(tert-butyl N-[[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]-4-pyridinyl]methyl]carbamate);(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;methyl N-[[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]-4-pyridinyl]methyl]carbamate
CID 167672577
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-ethenyl-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;styrene
CID 167571650
(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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 164519201
(14S)-17-(4-bromo-2-pyridinyl)-8-tert-butyl-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-[4-[(E)-3,3-dimethylbut-1-enyl]-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;3,3-dimethylbut-1-enylboronic acid
CID 167673405

Frequently Asked Questions

What is the IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride?
The IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride (CID 164519205) is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride.
What is the SMILES notation for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride?
The canonical SMILES for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.Cl.
What is the InChIKey of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride?
The InChIKey is FWOVSABTCHEWFU-ADMBKAPUSA-N. The full InChI is InChI=1S/C30H39N7O3S.ClH/c1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;/h6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);1H/t19-,23+;/m0./s1.
What are the key properties of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride?
(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride has a molecular weight of 614.22 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;hydrochloride is sourced from PubChem (CID 164519205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).