(14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one

C93H127ClN18O12S3 — CID 158950327

About (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one

(14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one (PubChem CID 158950327) has the molecular formula C93H127ClN18O12S3 and a molecular weight of 1820.81 g/mol. Its IUPAC name is (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one
• PubChem CID: 158950327
• Molecular Formula: C93H127ClN18O12S3
• Molecular Weight: 1820.81 g/mol
• Exact Mass: 1818.87
• IUPAC Name: (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCCC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCCC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCCC2CCNC2=O)CC1
• InChI: InChI=1S/2C31H42N6O4S.C20H24ClN5O3S.C11H19NO/c2*1-30(2)19-21-7-6-17-32-24-9-4-10-26(33-24)42(40,41)35-28(38)23-11-12-25(34-27(23)37(30)20-21)36-18-13-22(29(36)39)8-5-14-31(3)15-16-31;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(6-7-11)5-2-3-9-4-8-12-10(9)13/h2*4,9-12,21-22H,5-8,13-20H2,1-3H3,(H,32,33)(H,35,38);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);9H,2-8H2,1H3,(H,12,13)/t2*21-,22?;13-;/m000./s1
• InChIKey: JLIMHVZFFBPIIS-NTHOGFOESA-N
• XLogP: 14.61
• TPSA: 382.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.81
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one?

The IUPAC name of (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one (CID 158950327) is (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one.

What is the SMILES notation for (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one?

The canonical SMILES for (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCCC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCCC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCCC2CCNC2=O)CC1.

What is the InChIKey of (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one?

The InChIKey is JLIMHVZFFBPIIS-NTHOGFOESA-N. The full InChI is InChI=1S/2C31H42N6O4S.C20H24ClN5O3S.C11H19NO/c2*1-30(2)19-21-7-6-17-32-24-9-4-10-26(33-24)42(40,41)35-28(38)23-11-12-25(34-27(23)37(30)20-21)36-18-13-22(29(36)39)8-5-14-31(3)15-16-31;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(6-7-11)5-2-3-9-4-8-12-10(9)13/h2*4,9-12,21-22H,5-8,13-20H2,1-3H3,(H,32,33)(H,35,38);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);9H,2-8H2,1H3,(H,12,13)/t2*21-,22?;13-;/m000./s1.

What are the key properties of (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one?

(14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one has a molecular weight of 1820.81 g/mol, XLogP of 14.61, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-chloro-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((14S)-12,12-dimethyl-8-[3-[3-(1-methylcyclopropyl)propyl]-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);3-[3-(1-methylcyclopropyl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 158950327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).