bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile

C100H129N21O13S3 — CID 167650971

About bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile

bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile (PubChem CID 167650971) has the molecular formula C100H129N21O13S3 and a molecular weight of 1929.47 g/mol. Its IUPAC name is bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile
• PubChem CID: 167650971
• Molecular Formula: C100H129N21O13S3
• Molecular Weight: 1929.47 g/mol
• Exact Mass: 1927.92
• IUPAC Name: bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile
• SMILES: CC(C)(C)OC(=O)NCc1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)OC(=O)NCc1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/2C35H47N7O5S.C30H35N7O3S/c2*1-33(2,3)27-15-13-24-30(39-27)42-21-23(19-35(42,7)8)12-14-25(38-28-10-9-11-29(40-28)48(45,46)41-31(24)43)26-18-22(16-17-36-26)20-37-32(44)47-34(4,5)6;1-29(2,3)24-12-10-21-27(34-24)37-18-20(16-30(37,4)5)9-11-22(23-15-19(17-31)13-14-32-23)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38/h2*9-11,13,15-18,23,25H,12,14,19-21H2,1-8H3,(H,37,44)(H,38,40)(H,41,43);6-8,10,12-15,20,22H,9,11,16,18H2,1-5H3,(H,33,35)(H,36,38)/t2*23-,25?;20-,22?/m000/s1
• InChIKey: QOOWHJPZZCJJIW-ZKOFHKNLSA-N
• XLogP: 16.44
• TPSA: 451.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1929.47
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile?

The IUPAC name of bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile (CID 167650971) is bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile.

What is the SMILES notation for bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile?

The canonical SMILES for bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile is CC(C)(C)OC(=O)NCc1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)OC(=O)NCc1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(c3cc(C#N)ccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile?

The InChIKey is QOOWHJPZZCJJIW-ZKOFHKNLSA-N. The full InChI is InChI=1S/2C35H47N7O5S.C30H35N7O3S/c2*1-33(2,3)27-15-13-24-30(39-27)42-21-23(19-35(42,7)8)12-14-25(38-28-10-9-11-29(40-28)48(45,46)41-31(24)43)26-18-22(16-17-36-26)20-37-32(44)47-34(4,5)6;1-29(2,3)24-12-10-21-27(34-24)37-18-20(16-30(37,4)5)9-11-22(23-15-19(17-31)13-14-32-23)33-25-7-6-8-26(35-25)41(39,40)36-28(21)38/h2*9-11,13,15-18,23,25H,12,14,19-21H2,1-8H3,(H,37,44)(H,38,40)(H,41,43);6-8,10,12-15,20,22H,9,11,16,18H2,1-5H3,(H,33,35)(H,36,38)/t2*23-,25?;20-,22?/m000/s1.

What are the key properties of bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile?

bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile has a molecular weight of 1929.47 g/mol, XLogP of 16.44, 7 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[[2-[(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]-4-pyridinyl]methyl]carbamate);2-[(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]pyridine-4-carbonitrile is sourced from PubChem (CID 167650971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).