(2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H73N9O6S — CID 170181446

About (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170181446) has the molecular formula C53H73N9O6S and a molecular weight of 964.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170181446
• Molecular Formula: C53H73N9O6S
• Molecular Weight: 964.29 g/mol
• Exact Mass: 963.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCCCCCCCCCCN3CCC(n4nc(N)c(C)c4/C=C(\N)c4ccccc4O)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H73N9O6S/c1-34(2)49(53(66)61-32-41(63)29-45(61)52(65)57-36(4)38-19-21-39(22-20-38)50-37(5)56-33-69-50)47-31-48(59-68-47)67-28-16-12-10-8-6-7-9-11-15-25-60-26-23-40(24-27-60)62-44(35(3)51(55)58-62)30-43(54)42-17-13-14-18-46(42)64/h13-14,17-22,30-31,33-34,36,40-41,45,49,63-64H,6-12,15-16,23-29,32,54H2,1-5H3,(H2,55,58)(H,57,65)/b43-30-/t36-,41+,45-,49-/m0/s1
• InChIKey: PLOKWYPWZURFBT-UPJSCZMUSA-N
• XLogP: 9.16
• TPSA: 211.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.29
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170181446) is (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCCCCCCCCCCN3CCC(n4nc(N)c(C)c4/C=C(\N)c4ccccc4O)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PLOKWYPWZURFBT-UPJSCZMUSA-N. The full InChI is InChI=1S/C53H73N9O6S/c1-34(2)49(53(66)61-32-41(63)29-45(61)52(65)57-36(4)38-19-21-39(22-20-38)50-37(5)56-33-69-50)47-31-48(59-68-47)67-28-16-12-10-8-6-7-9-11-15-25-60-26-23-40(24-27-60)62-44(35(3)51(55)58-62)30-43(54)42-17-13-14-18-46(42)64/h13-14,17-22,30-31,33-34,36,40-41,45,49,63-64H,6-12,15-16,23-29,32,54H2,1-5H3,(H2,55,58)(H,57,65)/b43-30-/t36-,41+,45-,49-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 964.29 g/mol, XLogP of 9.16, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[11-[4-[3-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methylpyrazol-1-yl]piperidin-1-yl]undecoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170181446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).