(14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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

C31H43N7O4S — CID 139399928

IUPAC(14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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(COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1)C(C)C
InChIInChI=1S/C31H43N7O4S/c1-20(2)24(21(3)4)19-42-27-14-16-38(35-27)26-13-12-23-29(34-26)37-18-22(17-31(37,5)6)9-8-15-32-25-10-7-11-28(33-25)43(40,41)36-30(23)39/h7,10-14,16,20-22,24H,8-9,15,17-19H2,1-6H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyNGRNSRUKUYCNID-QFIPXVFZSA-N
MW609.80 g/mol
LogP4.90
Rot. Bonds6

About (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 139399928) has the molecular formula C31H43N7O4S and a molecular weight of 609.80 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 CID139399928
Molecular FormulaC31H43N7O4S
Molecular Weight609.80 g/mol
Exact Mass609.31
IUPAC Name(14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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(COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1)C(C)C
InChIInChI=1S/C31H43N7O4S/c1-20(2)24(21(3)4)19-42-27-14-16-38(35-27)26-13-12-23-29(34-26)37-18-22(17-31(37,5)6)9-8-15-32-25-10-7-11-28(33-25)43(40,41)36-30(23)39/h7,10-14,16,20-22,24H,8-9,15,17-19H2,1-6H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyNGRNSRUKUYCNID-QFIPXVFZSA-N
XLogP4.90
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.80
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 139399928) is (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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(COc1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1)C(C)C.
What is the InChIKey of (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 NGRNSRUKUYCNID-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H43N7O4S/c1-20(2)24(21(3)4)19-42-27-14-16-38(35-27)26-13-12-23-29(34-26)37-18-22(17-31(37,5)6)9-8-15-32-25-10-7-11-28(33-25)43(40,41)36-30(23)39/h7,10-14,16,20-22,24H,8-9,15,17-19H2,1-6H3,(H,32,33)(H,36,39)/t22-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 609.80 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-8-[3-(3-methyl-2-propan-2-ylbutoxy)pyrazol-1-yl]-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 139399928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).