3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide — IUPAC name, SMILES, InChIKey & properties

Name: 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 126654959) has the molecular formula C57H64ClFN8O5S2 and a molecular weight of 1059.77 g/mol. Its IUPAC name is 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name	3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
PubChem CID	126654959
Molecular Formula	C57H64ClFN8O5S2
Molecular Weight	1059.77 g/mol
Exact Mass	1058.41
IUPAC Name	3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILES	C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCc1cc(F)cc(OC2CC(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c3cnc4C)C2)c1)C(C)(C)C
InChI	InChI=1S/C57H64ClFN8O5S2/c1-30-34(5)74-56-51(30)52(38-15-17-40(58)18-16-38)64-46(48-27-60-35(6)67(48)56)26-50(70)63-42-23-45(24-42)72-44-21-36(20-41(59)22-44)10-19-49(69)65-54(57(7,8)9)55(71)66-28-43(68)25-47(66)32(3)62-31(2)37-11-13-39(14-12-37)53-33(4)61-29-73-53/h11-18,20-22,27,29,31,42-43,45-47,54,62,68H,3,10,19,23-26,28H2,1-2,4-9H3,(H,63,70)(H,65,69)/t31-,42?,43+,45?,46?,47-,54+/m0/s1
InChIKey	QVNPDBBXWJQYDJ-QHEOEWLUSA-N
XLogP	10.38
TPSA	163.07 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	16
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.77
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Analyze 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 126654959) is 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCc1cc(F)cc(OC2CC(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c3cnc4C)C2)c1)C(C)(C)C.

What is the InChIKey of 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The InChIKey is QVNPDBBXWJQYDJ-QHEOEWLUSA-N. The full InChI is InChI=1S/C57H64ClFN8O5S2/c1-30-34(5)74-56-51(30)52(38-15-17-40(58)18-16-38)64-46(48-27-60-35(6)67(48)56)26-50(70)63-42-23-45(24-42)72-44-21-36(20-41(59)22-44)10-19-49(69)65-54(57(7,8)9)55(71)66-28-43(68)25-47(66)32(3)62-31(2)37-11-13-39(14-12-37)53-33(4)61-29-73-53/h11-18,20-22,27,29,31,42-43,45-47,54,62,68H,3,10,19,23-26,28H2,1-2,4-9H3,(H,63,70)(H,65,69)/t31-,42?,43+,45?,46?,47-,54+/m0/s1.

What are the key properties of 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

Where does this data come from?

All data for 3-[3-[3-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-5-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 126654959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).