(2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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

C59H62ClFN12O8S — CID 177181787

About (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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 177181787) has the molecular formula C59H62ClFN12O8S and a molecular weight of 1153.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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: 177181787
• Molecular Formula: C59H62ClFN12O8S
• Molecular Weight: 1153.74 g/mol
• Exact Mass: 1152.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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)N4C([C@@H]6C[C@H]4CN6)[C@H](C)O5)cc3)nn2)cc1
• InChI: InChI=1S/C59H62ClFN12O8S/c1-28(2)51(58(77)71-23-37(75)19-45(71)57(76)65-44(25-74)34-10-12-35(13-11-34)55-30(4)63-27-82-55)72-24-43(69-70-72)33-8-6-32(7-9-33)26-79-54-47(46-29(3)40(61)20-41-39(46)22-64-68-41)49(60)53-48-50(54)66-59(81-38-14-16-78-17-15-38)67-56(48)73-36-18-42(62-21-36)52(73)31(5)80-53/h6-13,20,22,24,27-28,31,36-38,42,44-45,51-52,62,74-75H,14-19,21,23,25-26H2,1-5H3,(H,64,68)(H,65,76)/t31-,36-,37+,42-,44-,45-,51-,52?/m0/s1
• InChIKey: IEUUSUJKJJVZOL-KTRWZOOWSA-N
• XLogP: 7.81
• TPSA: 240.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.74
LogP ≤ 5	7.81
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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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 177181787) is (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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)N4C([C@@H]6C[C@H]4CN6)[C@H](C)O5)cc3)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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 IEUUSUJKJJVZOL-KTRWZOOWSA-N. The full InChI is InChI=1S/C59H62ClFN12O8S/c1-28(2)51(58(77)71-23-37(75)19-45(71)57(76)65-44(25-74)34-10-12-35(13-11-34)55-30(4)63-27-82-55)72-24-43(69-70-72)33-8-6-32(7-9-33)26-79-54-47(46-29(3)40(61)20-41-39(46)22-64-68-41)49(60)53-48-50(54)66-59(81-38-14-16-78-17-15-38)67-56(48)73-36-18-42(62-21-36)52(73)31(5)80-53/h6-13,20,22,24,27-28,31,36-38,42,44-45,51-52,62,74-75H,14-19,21,23,25-26H2,1-5H3,(H,64,68)(H,65,76)/t31-,36-,37+,42-,44-,45-,51-,52?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[(3S,6S,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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 1153.74 g/mol, XLogP of 7.81, 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,8S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyl-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 177181787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).