ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate

C42H46ClN5O6S — CID 135857299

IUPACethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCC1SC[C@@H](C(=O)Nc2ccc(C#Cc3cn(C)nc3-c3cc(Cl)ccc3O)cc2)N1C(=O)[C@H](NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C42H46ClN5O6S/c1-6-54-36(50)15-11-10-14-35-48(40(52)38(28-12-8-7-9-13-28)45-41(53)42(2,3)4)33(26-55-35)39(51)44-31-21-17-27(18-22-31)16-19-29-25-47(5)46-37(29)32-24-30(43)20-23-34(32)49/h7-9,12-13,17-18,20-25,33,35,38,49H,6,10-11,14-15,26H2,1-5H3,(H,44,51)(H,45,53)/t33-,35?,38+/m0/s1
InChIKeyNDKGFGVAQULNLZ-VGBDLRNDSA-N
MW784.38 g/mol
LogP7.08
Rot. Bonds12

About ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate

ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate (PubChem CID 135857299) has the molecular formula C42H46ClN5O6S and a molecular weight of 784.38 g/mol. Its IUPAC name is ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate
PubChem CID135857299
Molecular FormulaC42H46ClN5O6S
Molecular Weight784.38 g/mol
Exact Mass783.29
IUPAC Nameethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCC1SC[C@@H](C(=O)Nc2ccc(C#Cc3cn(C)nc3-c3cc(Cl)ccc3O)cc2)N1C(=O)[C@H](NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C42H46ClN5O6S/c1-6-54-36(50)15-11-10-14-35-48(40(52)38(28-12-8-7-9-13-28)45-41(53)42(2,3)4)33(26-55-35)39(51)44-31-21-17-27(18-22-31)16-19-29-25-47(5)46-37(29)32-24-30(43)20-23-34(32)49/h7-9,12-13,17-18,20-25,33,35,38,49H,6,10-11,14-15,26H2,1-5H3,(H,44,51)(H,45,53)/t33-,35?,38+/m0/s1
InChIKeyNDKGFGVAQULNLZ-VGBDLRNDSA-N
XLogP7.08
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate (CID 135857299) is ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate is CCOC(=O)CCCCC1SC[C@@H](C(=O)Nc2ccc(C#Cc3cn(C)nc3-c3cc(Cl)ccc3O)cc2)N1C(=O)[C@H](NC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate?
The InChIKey is NDKGFGVAQULNLZ-VGBDLRNDSA-N. The full InChI is InChI=1S/C42H46ClN5O6S/c1-6-54-36(50)15-11-10-14-35-48(40(52)38(28-12-8-7-9-13-28)45-41(53)42(2,3)4)33(26-55-35)39(51)44-31-21-17-27(18-22-31)16-19-29-25-47(5)46-37(29)32-24-30(43)20-23-34(32)49/h7-9,12-13,17-18,20-25,33,35,38,49H,6,10-11,14-15,26H2,1-5H3,(H,44,51)(H,45,53)/t33-,35?,38+/m0/s1.
What are the key properties of ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate?
ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate has a molecular weight of 784.38 g/mol, XLogP of 7.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoate is sourced from PubChem (CID 135857299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).