(2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide

C54H60ClN11O5S2 — CID 155109439

About (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155109439) has the molecular formula C54H60ClN11O5S2 and a molecular weight of 1042.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 155109439
• Molecular Formula: C54H60ClN11O5S2
• Molecular Weight: 1042.73 g/mol
• Exact Mass: 1041.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=N/C(C)=C(\SC)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)nc3)cn2)cc1
• InChI: InChI=1S/C54H60ClN11O5S2/c1-28(2)49(53(70)64-27-41(67)22-44(64)52(69)59-30(4)34-10-12-36(13-11-34)50(72-9)31(5)56-8)65-26-38(25-58-65)37-16-19-46(57-24-37)71-42-20-40(21-42)60-45(68)23-43-51-63-62-33(7)66(51)54-47(29(3)32(6)73-54)48(61-43)35-14-17-39(55)18-15-35/h10-19,24-26,28,30,40-44,49,67H,8,20-23,27H2,1-7,9H3,(H,59,69)(H,60,68)/b50-31-/t30-,40?,41+,42?,43-,44-,49-/m0/s1
• InChIKey: WAINXOLPBDNRFX-GPRIPNNSSA-N
• XLogP: 8.96
• TPSA: 194.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.73
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155109439) is (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide is C=N/C(C)=C(\SC)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)nc3)cn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WAINXOLPBDNRFX-GPRIPNNSSA-N. The full InChI is InChI=1S/C54H60ClN11O5S2/c1-28(2)49(53(70)64-27-41(67)22-44(64)52(69)59-30(4)34-10-12-36(13-11-34)50(72-9)31(5)56-8)65-26-38(25-58-65)37-16-19-46(57-24-37)71-42-20-40(21-42)60-45(68)23-43-51-63-62-33(7)66(51)54-47(29(3)32(6)73-54)48(61-43)35-14-17-39(55)18-15-35/h10-19,24-26,28,30,40-44,49,67H,8,20-23,27H2,1-7,9H3,(H,59,69)(H,60,68)/b50-31-/t30-,40?,41+,42?,43-,44-,49-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1042.73 g/mol, XLogP of 8.96, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).