(14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide

C62H80N14O7S2 — CID 167592154

About (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide

(14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide (PubChem CID 167592154) has the molecular formula C62H80N14O7S2 and a molecular weight of 1197.55 g/mol. Its IUPAC name is (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide
• PubChem CID: 167592154
• Molecular Formula: C62H80N14O7S2
• Molecular Weight: 1197.55 g/mol
• Exact Mass: 1196.58
• IUPAC Name: (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)nc1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3ccc(CN)cn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/C32H41N7O4S.C30H39N7O3S/c1-20(40)33-17-22-11-13-24(34-18-22)25-14-10-21-16-32(5,6)39(19-21)29-23(12-15-26(36-29)31(2,3)4)30(41)38-44(42,43)28-9-7-8-27(35-25)37-28;1-29(2,3)24-14-11-21-27(34-24)37-18-19(15-30(37,4)5)9-13-23(22-12-10-20(16-31)17-32-22)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38/h7-9,11-13,15,18,21,25H,10,14,16-17,19H2,1-6H3,(H,33,40)(H,35,37)(H,38,41);6-8,10-12,14,17,19,23H,9,13,15-16,18,31H2,1-5H3,(H,33,35)(H,36,38)/t21-,25?;19-,23?/m00/s1
• InChIKey: IOMZYMVIFVBQNV-KHBXIQDTSA-N
• XLogP: 8.77
• TPSA: 289.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.55
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide?

The IUPAC name of (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide (CID 167592154) is (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide.

What is the SMILES notation for (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide?

The canonical SMILES for (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide is CC(=O)NCc1ccc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)nc1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3ccc(CN)cn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide?

The InChIKey is IOMZYMVIFVBQNV-KHBXIQDTSA-N. The full InChI is InChI=1S/C32H41N7O4S.C30H39N7O3S/c1-20(40)33-17-22-11-13-24(34-18-22)25-14-10-21-16-32(5,6)39(19-21)29-23(12-15-26(36-29)31(2,3)4)30(41)38-44(42,43)28-9-7-8-27(35-25)37-28;1-29(2,3)24-14-11-21-27(34-24)37-18-19(15-30(37,4)5)9-13-23(22-12-10-20(16-31)17-32-22)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38/h7-9,11-13,15,18,21,25H,10,14,16-17,19H2,1-6H3,(H,33,40)(H,35,37)(H,38,41);6-8,10-12,14,17,19,23H,9,13,15-16,18,31H2,1-5H3,(H,33,35)(H,36,38)/t21-,25?;19-,23?/m00/s1.

What are the key properties of (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide?

(14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide has a molecular weight of 1197.55 g/mol, XLogP of 8.77, 5 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-17-[5-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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;N-[[6-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-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-17-yl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 167592154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).