23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione

C171H241F10N35O19S4 — CID 165066301

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C)S(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)C2=O)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C
InChIInChI=1S/C36H37F2N7O3.C35H37F2N7O4S.C34H57F2N7O4S.2C33H55F2N7O4S/c1-6-28(46)43-17-21(5)44(18-20(43)4)33-24-16-26(38)31-29-25(37)8-7-9-27(29)42-15-13-23(35(42)47)11-10-22-12-14-39-30(19(2)3)32(22)45(34(24)40-31)36(48)41-33;1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33;1-7-27(44)41-17-21(5)42(18-20(41)4)32-23-16-25(36)30-28-24(35)11-8-12-26(28)40(6)48(46,47)15-9-10-22-13-14-37-29(19(2)3)31(22)43(33(23)38-30)34(45)39-32;2*1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;7,19-26,28-33,37-38H,1,8-18H2,2-6H3,(H,39,45);2*6,18-25,27-32,36-37,39H,1,7-17H2,2-5H3,(H,38,44)/t2*20-,21+,23?;20-,21+,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?;2*19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m11111/s1
InChIKeyIBWYFUCSLICCRD-VJRNIKHVSA-N
MW3409.28 g/mol
LogP17.14
Rot. Bonds15

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione (PubChem CID 165066301) has the molecular formula C171H241F10N35O19S4 and a molecular weight of 3409.28 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione
PubChem CID165066301
Molecular FormulaC171H241F10N35O19S4
Molecular Weight3409.28 g/mol
Exact Mass3406.77
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C)S(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)C2=O)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C
InChIInChI=1S/C36H37F2N7O3.C35H37F2N7O4S.C34H57F2N7O4S.2C33H55F2N7O4S/c1-6-28(46)43-17-21(5)44(18-20(43)4)33-24-16-26(38)31-29-25(37)8-7-9-27(29)42-15-13-23(35(42)47)11-10-22-12-14-39-30(19(2)3)32(22)45(34(24)40-31)36(48)41-33;1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33;1-7-27(44)41-17-21(5)42(18-20(41)4)32-23-16-25(36)30-28-24(35)11-8-12-26(28)40(6)48(46,47)15-9-10-22-13-14-37-29(19(2)3)31(22)43(33(23)38-30)34(45)39-32;2*1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;7,19-26,28-33,37-38H,1,8-18H2,2-6H3,(H,39,45);2*6,18-25,27-32,36-37,39H,1,7-17H2,2-5H3,(H,38,44)/t2*20-,21+,23?;20-,21+,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?;2*19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m11111/s1
InChIKeyIBWYFUCSLICCRD-VJRNIKHVSA-N
XLogP17.14
TPSA595.70 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds15
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003409.28
LogP ≤ 517.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[4-(5-fluoro-2,3-dihydroindole-1-carbonyl)-6-(4-methylsulfonylbutan-2-yl)-2-pyridinyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 143808172
5-(2-acetamido-4-pyridinyl)-2-amino-N-pyridin-3-ylpyridine-3-carboxamide;2-amino-N-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]pyridine-3-sulfonamide;N-[4-(6-amino-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-[3-fluoro-4-[[2-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]sulfamoyl]phenyl]-2-pyridinyl]acetamide;N-[4-[6-methyl-5-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]-2-pyridinyl]acetamide
CID 157200652
(2S)-N-[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2S)-2-[2-(4-methylphenyl)ethylamino]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylacetamide;(2R)-2-[2-(4-methylphenyl)ethylamino]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylacetamide;(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide;(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)acetamide
CID 158084012
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide;(2S)-2-amino-5-[bis(2-aminoethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]butanediamide;(2S)-2-[[(2R)-2-amino-3-[bis(2-aminoethyl)sulfamoyl]propanoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 160440762
N-[4-[5-[4-(dimethylamino)-1,1-dioxo-1,2-thiazolidin-2-yl]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide;bis(N-[4-[5-(dimethylsulfamoylmethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide)
CID 161838925
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11lambda6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164772965
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29lambda6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
CID 164773189
N-(4-aminobutyl)-6-(2-methylpropylamino)pyridine-3-carboxamide;5-[4-(2-aminoethyl)piperidin-1-yl]-N-(2-cyclohexylethyl)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(2-cyclohexylethyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(2-cyclohexylethyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-(6-aminohexyl)-N-(cyclohexylmethyl)pyrrole-2-carboxamide;N-(6-aminohexyl)-1-(cyclohexylmethyl)pyrrole-2-carboxamide;5-(cyclohexylmethylamino)-N-(2-piperidin-4-ylethyl)pyrazine-2-carboxamide
CID 157086339
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(6-phenyl-3-pyridinyl)acetamide;2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-(4-phenylphenyl)acetamide;2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-(4-pyrazin-2-ylphenyl)acetamide;N-[6-(3-fluorophenyl)-3-pyridinyl]-2-[6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]acetamide;N-[6-(3-fluorophenyl)-3-pyridinyl]-2-[6-(1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]acetamide;methane
CID 157316967
cis-(1R,3S)-3-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;1-[2-[[2-[[(3R)-1-ethenylsulfonylpiperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-ethenylsulfonylpiperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(1-ethenylsulfonylpyrrolidin-3-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(4-fluorocyclohexyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 157442780
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(6-phenyl-3-pyridinyl)acetamide;2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-(4-phenylphenyl)acetamide;2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-(4-pyrazin-2-ylphenyl)acetamide;N-[6-(3-fluorophenyl)-3-pyridinyl]-2-[6-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]acetamide;N-[6-(3-fluorophenyl)-3-pyridinyl]-2-[6-(1-methylidene-1,4-thiazinan-4-yl)-3-pyridinyl]acetamide
CID 157574538
N-[4-[6-amino-5-[4-(dimethylamino)-1,1-dioxo-1,2-thiazolidin-2-yl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-[5-[4-(dimethylamino)-1,1-dioxo-1,2-thiazolidin-2-yl]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 157648402

Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione (CID 165066301) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C)S(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NS(=O)(=O)CCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)C2=O)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione?
The InChIKey is IBWYFUCSLICCRD-VJRNIKHVSA-N. The full InChI is InChI=1S/C36H37F2N7O3.C35H37F2N7O4S.C34H57F2N7O4S.2C33H55F2N7O4S/c1-6-28(46)43-17-21(5)44(18-20(43)4)33-24-16-26(38)31-29-25(37)8-7-9-27(29)42-15-13-23(35(42)47)11-10-22-12-14-39-30(19(2)3)32(22)45(34(24)40-31)36(48)41-33;1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33;1-7-27(44)41-17-21(5)42(18-20(41)4)32-23-16-25(36)30-28-24(35)11-8-12-26(28)40(6)48(46,47)15-9-10-22-13-14-37-29(19(2)3)31(22)43(33(23)38-30)34(45)39-32;2*1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)39-47(45,46)14-8-9-21-12-13-36-28(18(2)3)30(21)42(32(22)37-29)33(44)38-31/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3;7,19-26,28-33,37-38H,1,8-18H2,2-6H3,(H,39,45);2*6,18-25,27-32,36-37,39H,1,7-17H2,2-5H3,(H,38,44)/t2*20-,21+,23?;20-,21+,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?;2*19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m11111/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione has a molecular weight of 3409.28 g/mol, XLogP of 17.14, 15 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one;bis(23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one);23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-11,11-dioxo-3-propan-2-yl-11λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaene-21,29-dione is sourced from PubChem (CID 165066301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).