(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol

C94H153BrClN13O17S3 — CID 159824254

About (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol

(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol (PubChem CID 159824254) has the molecular formula C94H153BrClN13O17S3 and a molecular weight of 1948.89 g/mol. Its IUPAC name is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol.

Molecular Properties

• Compound Name: (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol
• PubChem CID: 159824254
• Molecular Formula: C94H153BrClN13O17S3
• Molecular Weight: 1948.89 g/mol
• Exact Mass: 1945.95
• IUPAC Name: (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCO)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCOS(C)(=O)=O)CC1(C)C.CC1(C)C[C@@H]2CCCCc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CCCCc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCO)CN1
• InChI: InChI=1S/C21H25BrN4O3S.C21H25ClN4O3S.C15H29NO5S.C14H28N2O2.C14H27NO3.C9H19NO/c2*1-21(2)12-14-6-3-4-7-15-8-5-9-18(23-15)30(28,29)25-20(27)16-10-11-17(22)24-19(16)26(21)13-14;1-14(2,3)21-13(17)16-11-12(10-15(16,4)5)8-7-9-20-22(6,18)19;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-9(2)6-8(7-10-9)4-3-5-11/h2*5,8-11,14H,3-4,6-7,12-13H2,1-2H3,(H,25,27);12H,7-11H2,1-6H3;11H,6-10,15H2,1-5H3;11,16H,6-10H2,1-5H3;8,10-11H,3-7H2,1-2H3/t2*14-;12-;2*11-;8-/m000000/s1
• InChIKey: NMPYYCZGNBWOFE-GMCYZJLVSA-N
• XLogP: 16.75
• TPSA: 395.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.89
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol?

The IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol (CID 159824254) is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol.

What is the SMILES notation for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol?

The canonical SMILES for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol is CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCO)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCOS(C)(=O)=O)CC1(C)C.CC1(C)C[C@@H]2CCCCc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CCCCc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCO)CN1.

What is the InChIKey of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol?

The InChIKey is NMPYYCZGNBWOFE-GMCYZJLVSA-N. The full InChI is InChI=1S/C21H25BrN4O3S.C21H25ClN4O3S.C15H29NO5S.C14H28N2O2.C14H27NO3.C9H19NO/c2*1-21(2)12-14-6-3-4-7-15-8-5-9-18(23-15)30(28,29)25-20(27)16-10-11-17(22)24-19(16)26(21)13-14;1-14(2,3)21-13(17)16-11-12(10-15(16,4)5)8-7-9-20-22(6,18)19;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-9(2)6-8(7-10-9)4-3-5-11/h2*5,8-11,14H,3-4,6-7,12-13H2,1-2H3,(H,25,27);12H,7-11H2,1-6H3;11H,6-10,15H2,1-5H3;11,16H,6-10H2,1-5H3;8,10-11H,3-7H2,1-2H3/t2*14-;12-;2*11-;8-/m000000/s1.

What are the key properties of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol?

(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol has a molecular weight of 1948.89 g/mol, XLogP of 16.75, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol is sourced from PubChem (CID 159824254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).