(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide

C161H231N27O21S5 — CID 167683621

IUPAC(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide
SMILESCC(C)(C)CC(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)CCc3ccccc3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)O)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)N(C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2)C(C)C.CN(C)C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C36H47N5O4S.C34H52N6O4S.C33H49N5O4S.C30H44N6O4S.C28H39N5O5S/c1-35(2,3)30-22-21-29-33(38-30)41-24-26(23-36(41,4)5)17-19-27(13-9-14-28(42)20-18-25-11-7-6-8-12-25)37-31-15-10-16-32(39-31)46(44,45)40-34(29)43;1-22(2)40(23(3)4)30(41)15-10-12-25-17-16-24-20-34(8,9)39(21-24)31-26(18-19-27(36-31)33(5,6)7)32(42)38-45(43,44)29-14-11-13-28(35-25)37-29;1-31(2,3)20-24(39)12-9-11-23-16-15-22-19-33(7,8)38(21-22)29-25(17-18-26(35-29)32(4,5)6)30(40)37-43(41,42)28-14-10-13-27(34-23)36-28;1-29(2,3)23-17-16-22-27(32-23)36-19-20(18-30(36,4)5)14-15-21(10-8-13-26(37)35(6)7)31-24-11-9-12-25(33-24)41(39,40)34-28(22)38;1-27(2,3)21-15-14-20-25(30-21)33-17-18(16-28(33,4)5)12-13-19(8-6-11-24(34)35)29-22-9-7-10-23(31-22)39(37,38)32-26(20)36/h6-8,10-12,15-16,21-22,26-27H,9,13-14,17-20,23-24H2,1-5H3,(H,37,39)(H,40,43);11,13-14,18-19,22-25H,10,12,15-17,20-21H2,1-9H3,(H,35,37)(H,38,42);10,13-14,17-18,22-23H,9,11-12,15-16,19-21H2,1-8H3,(H,34,36)(H,37,40);9,11-12,16-17,20-21H,8,10,13-15,18-19H2,1-7H3,(H,31,33)(H,34,38);7,9-10,14-15,18-19H,6,8,11-13,16-17H2,1-5H3,(H,29,31)(H,32,36)(H,34,35)/t26-,27?;24-,25?;22-,23?;20-,21?;18-,19?/m00000/s1
InChIKeyVWYRUMCEHXDZOD-VJHIQHIJSA-N
MW3041.12 g/mol
LogP27.24
Rot. Bonds26

About (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide (PubChem CID 167683621) has the molecular formula C161H231N27O21S5 and a molecular weight of 3041.12 g/mol. Its IUPAC name is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide.

Molecular Properties

Compound Name(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide
PubChem CID167683621
Molecular FormulaC161H231N27O21S5
Molecular Weight3041.12 g/mol
Exact Mass3038.64
IUPAC Name(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide
SMILESCC(C)(C)CC(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)CCc3ccccc3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)O)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)N(C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2)C(C)C.CN(C)C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C36H47N5O4S.C34H52N6O4S.C33H49N5O4S.C30H44N6O4S.C28H39N5O5S/c1-35(2,3)30-22-21-29-33(38-30)41-24-26(23-36(41,4)5)17-19-27(13-9-14-28(42)20-18-25-11-7-6-8-12-25)37-31-15-10-16-32(39-31)46(44,45)40-34(29)43;1-22(2)40(23(3)4)30(41)15-10-12-25-17-16-24-20-34(8,9)39(21-24)31-26(18-19-27(36-31)33(5,6)7)32(42)38-45(43,44)29-14-11-13-28(35-25)37-29;1-31(2,3)20-24(39)12-9-11-23-16-15-22-19-33(7,8)38(21-22)29-25(17-18-26(35-29)32(4,5)6)30(40)37-43(41,42)28-14-10-13-27(34-23)36-28;1-29(2,3)23-17-16-22-27(32-23)36-19-20(18-30(36,4)5)14-15-21(10-8-13-26(37)35(6)7)31-24-11-9-12-25(33-24)41(39,40)34-28(22)38;1-27(2,3)21-15-14-20-25(30-21)33-17-18(16-28(33,4)5)12-13-19(8-6-11-24(34)35)29-22-9-7-10-23(31-22)39(37,38)32-26(20)36/h6-8,10-12,15-16,21-22,26-27H,9,13-14,17-20,23-24H2,1-5H3,(H,37,39)(H,40,43);11,13-14,18-19,22-25H,10,12,15-17,20-21H2,1-9H3,(H,35,37)(H,38,42);10,13-14,17-18,22-23H,9,11-12,15-16,19-21H2,1-8H3,(H,34,36)(H,37,40);9,11-12,16-17,20-21H,8,10,13-15,18-19H2,1-7H3,(H,31,33)(H,34,38);7,9-10,14-15,18-19H,6,8,11-13,16-17H2,1-5H3,(H,29,31)(H,32,36)(H,34,35)/t26-,27?;24-,25?;22-,23?;20-,21?;18-,19?/m00000/s1
InChIKeyVWYRUMCEHXDZOD-VJHIQHIJSA-N
XLogP27.24
TPSA633.51 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003041.12
LogP ≤ 527.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Analyze (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide?
The IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide (CID 167683621) is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide.
What is the SMILES notation for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide?
The canonical SMILES for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide is CC(C)(C)CC(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)CCc3ccccc3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(CCCC(=O)O)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)N(C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2)C(C)C.CN(C)C(=O)CCCC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.
What is the InChIKey of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide?
The InChIKey is VWYRUMCEHXDZOD-VJHIQHIJSA-N. The full InChI is InChI=1S/C36H47N5O4S.C34H52N6O4S.C33H49N5O4S.C30H44N6O4S.C28H39N5O5S/c1-35(2,3)30-22-21-29-33(38-30)41-24-26(23-36(41,4)5)17-19-27(13-9-14-28(42)20-18-25-11-7-6-8-12-25)37-31-15-10-16-32(39-31)46(44,45)40-34(29)43;1-22(2)40(23(3)4)30(41)15-10-12-25-17-16-24-20-34(8,9)39(21-24)31-26(18-19-27(36-31)33(5,6)7)32(42)38-45(43,44)29-14-11-13-28(35-25)37-29;1-31(2,3)20-24(39)12-9-11-23-16-15-22-19-33(7,8)38(21-22)29-25(17-18-26(35-29)32(4,5)6)30(40)37-43(41,42)28-14-10-13-27(34-23)36-28;1-29(2,3)23-17-16-22-27(32-23)36-19-20(18-30(36,4)5)14-15-21(10-8-13-26(37)35(6)7)31-24-11-9-12-25(33-24)41(39,40)34-28(22)38;1-27(2,3)21-15-14-20-25(30-21)33-17-18(16-28(33,4)5)12-13-19(8-6-11-24(34)35)29-22-9-7-10-23(31-22)39(37,38)32-26(20)36/h6-8,10-12,15-16,21-22,26-27H,9,13-14,17-20,23-24H2,1-5H3,(H,37,39)(H,40,43);11,13-14,18-19,22-25H,10,12,15-17,20-21H2,1-9H3,(H,35,37)(H,38,42);10,13-14,17-18,22-23H,9,11-12,15-16,19-21H2,1-8H3,(H,34,36)(H,37,40);9,11-12,16-17,20-21H,8,10,13-15,18-19H2,1-7H3,(H,31,33)(H,34,38);7,9-10,14-15,18-19H,6,8,11-13,16-17H2,1-5H3,(H,29,31)(H,32,36)(H,34,35)/t26-,27?;24-,25?;22-,23?;20-,21?;18-,19?/m00000/s1.
What are the key properties of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide?
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide has a molecular weight of 3041.12 g/mol, XLogP of 27.24, 26 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(4-oxo-6-phenylhexyl)-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)-8-tert-butyl-17-(6,6-dimethyl-4-oxoheptyl)-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;4-[(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]butanoic acid;4-[(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]-N,N-dimethylbutanamide;4-[(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]-N,N-di(propan-2-yl)butanamide is sourced from PubChem (CID 167683621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).