(14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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

C31H42N6O5S — CID 161179567

IUPAC(14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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
SMILESCC1(CCCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
InChIInChI=1S/C31H42N6O5S/c1-30(2)19-21-7-5-16-32-24-8-4-9-26(33-24)43(40,41)35-28(38)22-10-11-25(34-27(22)37(30)20-21)36-17-12-23(29(36)39)42-18-6-13-31(3)14-15-31/h4,8-11,21,23H,5-7,12-20H2,1-3H3,(H,32,33)(H,35,38)/t21-,23?/m0/s1
InChIKeyHBVUCDYYRNLUOB-BBQAJUCSSA-N
MW610.78 g/mol
LogP4.11
Rot. Bonds6

About (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 161179567) has the molecular formula C31H42N6O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 CID161179567
Molecular FormulaC31H42N6O5S
Molecular Weight610.78 g/mol
Exact Mass610.29
IUPAC Name(14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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
SMILESCC1(CCCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
InChIInChI=1S/C31H42N6O5S/c1-30(2)19-21-7-5-16-32-24-8-4-9-26(33-24)43(40,41)35-28(38)22-10-11-25(34-27(22)37(30)20-21)36-17-12-23(29(36)39)42-18-6-13-31(3)14-15-31/h4,8-11,21,23H,5-7,12-20H2,1-3H3,(H,32,33)(H,35,38)/t21-,23?/m0/s1
InChIKeyHBVUCDYYRNLUOB-BBQAJUCSSA-N
XLogP4.11
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 161179567) is (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 CC1(CCCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.
What is the InChIKey of (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 HBVUCDYYRNLUOB-BBQAJUCSSA-N. The full InChI is InChI=1S/C31H42N6O5S/c1-30(2)19-21-7-5-16-32-24-8-4-9-26(33-24)43(40,41)35-28(38)22-10-11-25(34-27(22)37(30)20-21)36-17-12-23(29(36)39)42-18-6-13-31(3)14-15-31/h4,8-11,21,23H,5-7,12-20H2,1-3H3,(H,32,33)(H,35,38)/t21-,23?/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 610.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propoxy]-2-oxopyrrolidin-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 161179567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).