(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H65F3N12O6S — CID 171342267

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C58H65F3N12O6S/c1-35-9-17-42(27-46(35)58(59,60)61)65-50(76)33-72-31-41(30-64-72)40-16-20-45-47(26-40)68-69-53(45)67-54(77)39-14-18-43(19-15-39)71-24-22-70(23-25-71)21-7-6-8-49(75)66-52(57(3,4)5)56(79)73-32-44(74)28-48(73)55(78)62-29-37-10-12-38(13-11-37)51-36(2)63-34-80-51/h9-20,26-27,30-31,34,44,48,52,74H,6-8,21-25,28-29,32-33H2,1-5H3,(H,62,78)(H,65,76)(H,66,75)(H2,67,68,69,77)/t44-,48+,52-/m1/s1
InChIKeyAMUZAYCPNSMZKI-CPKYMOPRSA-N
MW1115.30 g/mol
LogP8.18
Rot. Bonds18

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171342267) has the molecular formula C58H65F3N12O6S and a molecular weight of 1115.30 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171342267
Molecular FormulaC58H65F3N12O6S
Molecular Weight1115.30 g/mol
Exact Mass1114.48
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C58H65F3N12O6S/c1-35-9-17-42(27-46(35)58(59,60)61)65-50(76)33-72-31-41(30-64-72)40-16-20-45-47(26-40)68-69-53(45)67-54(77)39-14-18-43(19-15-39)71-24-22-70(23-25-71)21-7-6-8-49(75)66-52(57(3,4)5)56(79)73-32-44(74)28-48(73)55(78)62-29-37-10-12-38(13-11-37)51-36(2)63-34-80-51/h9-20,26-27,30-31,34,44,48,52,74H,6-8,21-25,28-29,32-33H2,1-5H3,(H,62,78)(H,65,76)(H,66,75)(H2,67,68,69,77)/t44-,48+,52-/m1/s1
InChIKeyAMUZAYCPNSMZKI-CPKYMOPRSA-N
XLogP8.18
TPSA222.81 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.30
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171342267) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AMUZAYCPNSMZKI-CPKYMOPRSA-N. The full InChI is InChI=1S/C58H65F3N12O6S/c1-35-9-17-42(27-46(35)58(59,60)61)65-50(76)33-72-31-41(30-64-72)40-16-20-45-47(26-40)68-69-53(45)67-54(77)39-14-18-43(19-15-39)71-24-22-70(23-25-71)21-7-6-8-49(75)66-52(57(3,4)5)56(79)73-32-44(74)28-48(73)55(78)62-29-37-10-12-38(13-11-37)51-36(2)63-34-80-51/h9-20,26-27,30-31,34,44,48,52,74H,6-8,21-25,28-29,32-33H2,1-5H3,(H,62,78)(H,65,76)(H,66,75)(H2,67,68,69,77)/t44-,48+,52-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1115.30 g/mol, XLogP of 8.18, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-[4-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]phenyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171342267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).