20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C84H114N18O15S3 — CID 157090887

About 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 157090887) has the molecular formula C84H114N18O15S3 and a molecular weight of 1712.15 g/mol. Its IUPAC name is 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

• Compound Name: 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• PubChem CID: 157090887
• Molecular Formula: C84H114N18O15S3
• Molecular Weight: 1712.15 g/mol
• Exact Mass: 1710.79
• IUPAC Name: 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• SMILES: CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
• InChI: InChI=1S/3C28H38N6O5S/c3*1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28/h3*6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35)
• InChIKey: AEQKYOJTZVQGCV-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 380.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.15
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The IUPAC name of 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 157090887) is 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

What is the SMILES notation for 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The canonical SMILES for 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.

What is the InChIKey of 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The InChIKey is AEQKYOJTZVQGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H38N6O5S/c3*1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28/h3*6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35).

What are the key properties of 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 1712.15 g/mol, XLogP of 9.32, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 157090887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).