(2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H60ClFN12O8S — CID 177181781

About (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177181781) has the molecular formula C58H60ClFN12O8S and a molecular weight of 1139.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177181781
• Molecular Formula: C58H60ClFN12O8S
• Molecular Weight: 1139.71 g/mol
• Exact Mass: 1138.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(Cl)c5c6c(nc(OC7CCOCC7)nc46)N4[C@@H]6CN[C@@H](C6)[C@H]4CO5)cc3)nn2)cc1
• InChI: InChI=1S/C58H60ClFN12O8S/c1-28(2)51(57(76)70-22-36(74)18-44(70)56(75)64-43(24-73)33-9-11-34(12-10-33)54-30(4)62-27-81-54)71-23-42(68-69-71)32-7-5-31(6-8-32)25-78-53-47(46-29(3)39(60)19-40-38(46)21-63-67-40)49(59)52-48-50(53)65-58(80-37-13-15-77-16-14-37)66-55(48)72-35-17-41(61-20-35)45(72)26-79-52/h5-12,19,21,23,27-28,35-37,41,43-45,51,61,73-74H,13-18,20,22,24-26H2,1-4H3,(H,63,67)(H,64,75)/t35-,36+,41-,43-,44-,45+,51-/m0/s1
• InChIKey: RCXBJVLSSTWFRS-FWXKVQGTSA-N
• XLogP: 7.42
• TPSA: 240.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.71
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177181781) is (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(Cl)c5c6c(nc(OC7CCOCC7)nc46)N4[C@@H]6CN[C@@H](C6)[C@H]4CO5)cc3)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RCXBJVLSSTWFRS-FWXKVQGTSA-N. The full InChI is InChI=1S/C58H60ClFN12O8S/c1-28(2)51(57(76)70-22-36(74)18-44(70)56(75)64-43(24-73)33-9-11-34(12-10-33)54-30(4)62-27-81-54)71-23-42(68-69-71)32-7-5-31(6-8-32)25-78-53-47(46-29(3)39(60)19-40-38(46)21-63-67-40)49(59)52-48-50(53)65-58(80-37-13-15-77-16-14-37)66-55(48)72-35-17-41(61-20-35)45(72)26-79-52/h5-12,19,21,23,27-28,35-37,41,43-45,51,61,73-74H,13-18,20,22,24-26H2,1-4H3,(H,63,67)(H,64,75)/t35-,36+,41-,43-,44-,45+,51-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1139.71 g/mol, XLogP of 7.42, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,7S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177181781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).