tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide

C145H147Cl2N21O23S — CID 158772884

About tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide

tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 158772884) has the molecular formula C145H147Cl2N21O23S and a molecular weight of 2654.87 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
• PubChem CID: 158772884
• Molecular Formula: C145H147Cl2N21O23S
• Molecular Weight: 2654.87 g/mol
• Exact Mass: 2652.01
• IUPAC Name: tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
• SMILES: Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CNCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CS(=O)(=O)CCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
• InChI: InChI=1S/C37H40N6O5.C37H39N5O7S.C36H36ClN5O6.C35H32ClN5O5/c1-24-11-18-31(44)29(21-24)32-27(23-42(5)41-32)15-12-25-13-16-28(17-14-25)39-34(45)30-22-38-19-20-43(30)35(46)33(26-9-7-6-8-10-26)40-36(47)48-37(2,3)4;1-24-11-18-31(43)29(21-24)32-27(22-41(5)40-32)15-12-25-13-16-28(17-14-25)38-34(44)30-23-50(47,48)20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)49-37(2,3)4;1-36(2,3)48-35(46)39-32(24-8-6-5-7-9-24)34(45)42-18-19-47-22-29(42)33(44)38-27-15-11-23(12-16-27)10-13-25-21-41(4)40-31(25)28-20-26(37)14-17-30(28)43;1-40-20-25(31(39-40)28-19-26(36)13-16-30(28)42)10-7-22-8-14-27(15-9-22)37-34(44)29-21-46-18-17-41(29)35(45)32(23-5-3-2-4-6-23)38-33(43)24-11-12-24/h6-11,13-14,16-18,21,23,30,33,38,44H,19-20,22H2,1-5H3,(H,39,45)(H,40,47);6-11,13-14,16-18,21-22,30,33,43H,19-20,23H2,1-5H3,(H,38,44)(H,39,46);5-9,11-12,14-17,20-21,29,32,43H,18-19,22H2,1-4H3,(H,38,44)(H,39,46);2-6,8-9,13-16,19-20,24,29,32,42H,11-12,17-18,21H2,1H3,(H,37,44)(H,38,43)/t2*30-,33+;2*29-,32+/m0000/s1
• InChIKey: IQCDTFOFBUOVES-MEAPNYPESA-N
• XLogP: 18.39
• TPSA: 558.56 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2654.87
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide?

The IUPAC name of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide (CID 158772884) is tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide?

The canonical SMILES for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CNCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CS(=O)(=O)CCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide?

The InChIKey is IQCDTFOFBUOVES-MEAPNYPESA-N. The full InChI is InChI=1S/C37H40N6O5.C37H39N5O7S.C36H36ClN5O6.C35H32ClN5O5/c1-24-11-18-31(44)29(21-24)32-27(23-42(5)41-32)15-12-25-13-16-28(17-14-25)39-34(45)30-22-38-19-20-43(30)35(46)33(26-9-7-6-8-10-26)40-36(47)48-37(2,3)4;1-24-11-18-31(43)29(21-24)32-27(22-41(5)40-32)15-12-25-13-16-28(17-14-25)38-34(44)30-23-50(47,48)20-19-42(30)35(45)33(26-9-7-6-8-10-26)39-36(46)49-37(2,3)4;1-36(2,3)48-35(46)39-32(24-8-6-5-7-9-24)34(45)42-18-19-47-22-29(42)33(44)38-27-15-11-23(12-16-27)10-13-25-21-41(4)40-31(25)28-20-26(37)14-17-30(28)43;1-40-20-25(31(39-40)28-19-26(36)13-16-30(28)42)10-7-22-8-14-27(15-9-22)37-34(44)29-21-46-18-17-41(29)35(45)32(23-5-3-2-4-6-23)38-33(43)24-11-12-24/h6-11,13-14,16-18,21,23,30,33,38,44H,19-20,22H2,1-5H3,(H,39,45)(H,40,47);6-11,13-14,16-18,21-22,30,33,43H,19-20,23H2,1-5H3,(H,38,44)(H,39,46);5-9,11-12,14-17,20-21,29,32,43H,18-19,22H2,1-4H3,(H,38,44)(H,39,46);2-6,8-9,13-16,19-20,24,29,32,42H,11-12,17-18,21H2,1H3,(H,37,44)(H,38,43)/t2*30-,33+;2*29-,32+/m0000/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide?

tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 2654.87 g/mol, XLogP of 18.39, 25 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(3R)-3-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-oxo-1-phenylethyl]carbamate;tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide is sourced from PubChem (CID 158772884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).