(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H74N8O10S2 — CID 142452654

About (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142452654) has the molecular formula C54H74N8O10S2 and a molecular weight of 1059.37 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142452654
• Molecular Formula: C54H74N8O10S2
• Molecular Weight: 1059.37 g/mol
• Exact Mass: 1058.50
• IUPAC Name: (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COC(C)(C)COC(C)(C)C(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C54H74N8O10S2/c1-31-42(73-29-57-31)35-17-13-33(14-18-35)23-55-46(66)39-21-37(63)25-61(39)48(68)44(51(3,4)5)59-41(65)27-71-53(9,10)28-72-54(11,12)50(70)60-45(52(6,7)8)49(69)62-26-38(64)22-40(62)47(67)56-24-34-15-19-36(20-16-34)43-32(2)58-30-74-43/h13-20,29-30,37-40,44-45,63-64H,21-28H2,1-12H3,(H,55,66)(H,56,67)(H,59,65)(H,60,70)/t37-,38-,39-,40-,44+,45+/m0/s1
• InChIKey: OEJASKPCGRCMQM-TYZVQOLCSA-N
• XLogP: 5.06
• TPSA: 241.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142452654) is (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COC(C)(C)COC(C)(C)C(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OEJASKPCGRCMQM-TYZVQOLCSA-N. The full InChI is InChI=1S/C54H74N8O10S2/c1-31-42(73-29-57-31)35-17-13-33(14-18-35)23-55-46(66)39-21-37(63)25-61(39)48(68)44(51(3,4)5)59-41(65)27-71-53(9,10)28-72-54(11,12)50(70)60-45(52(6,7)8)49(69)62-26-38(64)22-40(62)47(67)56-24-34-15-19-36(20-16-34)43-32(2)58-30-74-43/h13-20,29-30,37-40,44-45,63-64H,21-28H2,1-12H3,(H,55,66)(H,56,67)(H,59,65)(H,60,70)/t37-,38-,39-,40-,44+,45+/m0/s1.

What are the key properties of (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1059.37 g/mol, XLogP of 5.06, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[1-[1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142452654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).