(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C₃₉H₄₇N₉O₅S — CID 162711843

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162711843) has the molecular formula C₃₉H₄₇N₉O₅S and a molecular weight of 753.93 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162711843
• Molecular Formula: C₃₉H₄₇N₉O₅S
• Molecular Weight: 753.93 g/mol
• Exact Mass: 753.34
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1scnc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN3c4cc(-c5ccccc5O)nnc4NCC3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C39H47N9O5S/c1-23-34(42-22-54-23)25-11-9-24(10-12-25)17-41-37(52)31-15-27(49)20-48(31)38(53)35(39(2,3)4)43-33(51)21-46-13-14-47-26(19-46)18-40-36-30(47)16-29(44-45-36)28-7-5-6-8-32(28)50/h5-12,16,22,26-27,31,35,49-50H,13-15,17-21H2,1-4H3,(H,40,45)(H,41,52)(H,43,51)/t26?,27-,31+,35-/m1/s1
• InChIKey: HCMYOXQNMXWNNB-HRNRDZRMSA-N
• XLogP: 3.01
• TPSA: 176.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.93
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162711843) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1scnc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN3c4cc(-c5ccccc5O)nnc4NCC3C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HCMYOXQNMXWNNB-HRNRDZRMSA-N. The full InChI is InChI=1S/C39H47N9O5S/c1-23-34(42-22-54-23)25-11-9-24(10-12-25)17-41-37(52)31-15-27(49)20-48(31)38(53)35(39(2,3)4)43-33(51)21-46-13-14-47-26(19-46)18-40-36-30(47)16-29(44-45-36)28-7-5-6-8-32(28)50/h5-12,16,22,26-27,31,35,49-50H,13-15,17-21H2,1-4H3,(H,40,45)(H,41,52)(H,43,51)/t26?,27-,31+,35-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 753.93 g/mol, XLogP of 3.01, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162711843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162711843 — identifiers, structure, computed properties (public domain)

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