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

C90H120N18O15S3 — CID 159115742

About (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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 159115742) has the molecular formula C90H120N18O15S3 and a molecular weight of 1790.26 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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: 159115742
• Molecular Formula: C90H120N18O15S3
• Molecular Weight: 1790.26 g/mol
• Exact Mass: 1788.83
• IUPAC Name: (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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
• SMILES: CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1
• InChI: InChI=1S/3C30H40N6O5S/c3*1-29(2)18-20-6-5-15-31-23-7-4-8-25(32-23)42(39,40)34-27(37)21-9-10-24(33-26(21)36(29)19-20)35-16-11-22(28(35)38)41-17-14-30(3)12-13-30/h3*4,7-10,20,22H,5-6,11-19H2,1-3H3,(H,31,32)(H,34,37)/t3*20-,22?/m000/s1
• InChIKey: KFBFCOMMDPAPOZ-HGOFBVFRSA-N
• XLogP: 11.15
• TPSA: 401.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.26
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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 159115742) is (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(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-[2-(1-methylcyclopropyl)ethoxy]-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 KFBFCOMMDPAPOZ-HGOFBVFRSA-N. The full InChI is InChI=1S/3C30H40N6O5S/c3*1-29(2)18-20-6-5-15-31-23-7-4-8-25(32-23)42(39,40)34-27(37)21-9-10-24(33-26(21)36(29)19-20)35-16-11-22(28(35)38)41-17-14-30(3)12-13-30/h3*4,7-10,20,22H,5-6,11-19H2,1-3H3,(H,31,32)(H,34,37)/t3*20-,22?/m000/s1.

What are the key properties of (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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-[2-(1-methylcyclopropyl)ethoxy]-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 1790.26 g/mol, XLogP of 11.15, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-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 159115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).