(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C114H149F2N17O30S3 — CID 162124333

IUPAC(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.C=CC(=O)N(C)C1CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.C=CC(=O)NC[C@@H]1NC(=O)OCC(C)(C)CC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=C)N(C2)C1=O
InChIInChI=1S/C39H51FN6O10S.C38H48N6O10S.C37H50FN5O10S/c1-6-32(47)44(5)25-13-9-7-8-12-24-19-39(24,35(50)43-57(53,54)27-15-16-27)42-33(48)31-18-26(55-37(52)45-20-23-11-10-14-29(40)28(23)22-45)21-46(31)34(49)30(17-25)41-36(51)56-38(2,3)4;1-5-25-17-38(25,34(48)42-55(51,52)27-13-14-27)41-32(46)30-16-26-20-44(30)33(47)29(18-39-31(45)6-2)40-35(49)53-22-37(3,4)15-8-7-10-23-11-9-12-24-19-43(21-28(23)24)36(50)54-26;1-7-21(3)30(44)15-14-28(39-34(48)53-36(4,5)6)32(46)43-19-24(52-35(49)42-18-22-10-9-11-27(38)26(22)20-42)16-29(43)31(45)40-37(17-23(37)8-2)33(47)41-54(50,51)25-12-13-25/h6,8,10-12,14,24-27,30-31H,1,7,9,13,15-22H2,2-5H3,(H,41,51)(H,42,48)(H,43,50);5-7,9-12,25-27,29-30H,1-2,8,13-22H2,3-4H3,(H,39,45)(H,40,49)(H,41,46)(H,42,48);7,9-11,23-25,28-29H,8,12-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)/b12-8-;10-7-;21-7+/t24-,25?,26-,30+,31+,39-;25-,26-,29+,30+,38-;23-,24-,28+,29+,37-/m111/s1
InChIKeyZHVDBZNEKIEIQD-MZXUPDKZSA-N
MW2371.73 g/mol
LogP8.12
Rot. Bonds29

About (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 162124333) has the molecular formula C114H149F2N17O30S3 and a molecular weight of 2371.73 g/mol. Its IUPAC name is (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID162124333
Molecular FormulaC114H149F2N17O30S3
Molecular Weight2371.73 g/mol
Exact Mass2369.98
IUPAC Name(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.C=CC(=O)N(C)C1CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.C=CC(=O)NC[C@@H]1NC(=O)OCC(C)(C)CC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=C)N(C2)C1=O
InChIInChI=1S/C39H51FN6O10S.C38H48N6O10S.C37H50FN5O10S/c1-6-32(47)44(5)25-13-9-7-8-12-24-19-39(24,35(50)43-57(53,54)27-15-16-27)42-33(48)31-18-26(55-37(52)45-20-23-11-10-14-29(40)28(23)22-45)21-46(31)34(49)30(17-25)41-36(51)56-38(2,3)4;1-5-25-17-38(25,34(48)42-55(51,52)27-13-14-27)41-32(46)30-16-26-20-44(30)33(47)29(18-39-31(45)6-2)40-35(49)53-22-37(3,4)15-8-7-10-23-11-9-12-24-19-43(21-28(23)24)36(50)54-26;1-7-21(3)30(44)15-14-28(39-34(48)53-36(4,5)6)32(46)43-19-24(52-35(49)42-18-22-10-9-11-27(38)26(22)20-42)16-29(43)31(45)40-37(17-23(37)8-2)33(47)41-54(50,51)25-12-13-25/h6,8,10-12,14,24-27,30-31H,1,7,9,13,15-22H2,2-5H3,(H,41,51)(H,42,48)(H,43,50);5-7,9-12,25-27,29-30H,1-2,8,13-22H2,3-4H3,(H,39,45)(H,40,49)(H,41,46)(H,42,48);7,9-11,23-25,28-29H,8,12-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)/b12-8-;10-7-;21-7+/t24-,25?,26-,30+,31+,39-;25-,26-,29+,30+,38-;23-,24-,28+,29+,37-/m111/s1
InChIKeyZHVDBZNEKIEIQD-MZXUPDKZSA-N
XLogP8.12
TPSA608.04 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002371.73
LogP ≤ 58.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate 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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 162124333) is (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C/C=C(\C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.C=CC(=O)N(C)C1CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.C=CC(=O)NC[C@@H]1NC(=O)OCC(C)(C)CC/C=C\c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=C)N(C2)C1=O.
What is the InChIKey of (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZHVDBZNEKIEIQD-MZXUPDKZSA-N. The full InChI is InChI=1S/C39H51FN6O10S.C38H48N6O10S.C37H50FN5O10S/c1-6-32(47)44(5)25-13-9-7-8-12-24-19-39(24,35(50)43-57(53,54)27-15-16-27)42-33(48)31-18-26(55-37(52)45-20-23-11-10-14-29(40)28(23)22-45)21-46(31)34(49)30(17-25)41-36(51)56-38(2,3)4;1-5-25-17-38(25,34(48)42-55(51,52)27-13-14-27)41-32(46)30-16-26-20-44(30)33(47)29(18-39-31(45)6-2)40-35(49)53-22-37(3,4)15-8-7-10-23-11-9-12-24-19-43(21-28(23)24)36(50)54-26;1-7-21(3)30(44)15-14-28(39-34(48)53-36(4,5)6)32(46)43-19-24(52-35(49)42-18-22-10-9-11-27(38)26(22)20-42)16-29(43)31(45)40-37(17-23(37)8-2)33(47)41-54(50,51)25-12-13-25/h6,8,10-12,14,24-27,30-31H,1,7,9,13,15-22H2,2-5H3,(H,41,51)(H,42,48)(H,43,50);5-7,9-12,25-27,29-30H,1-2,8,13-22H2,3-4H3,(H,39,45)(H,40,49)(H,41,46)(H,42,48);7,9-11,23-25,28-29H,8,12-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)/b12-8-;10-7-;21-7+/t24-,25?,26-,30+,31+,39-;25-,26-,29+,30+,38-;23-,24-,28+,29+,37-/m111/s1.
What are the key properties of (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
(1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 2371.73 g/mol, XLogP of 8.12, 29 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-21-[(prop-2-enoylamino)methyl]-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-[methyl(prop-2-enoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 162124333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).