(2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H52N6O6S — CID 155406692

About (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155406692) has the molecular formula C47H52N6O6S and a molecular weight of 829.04 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155406692
• Molecular Formula: C47H52N6O6S
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.37
• IUPAC Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C/C(=C\C(=O)Nc1cccc(C(=O)NCCCC(=O)N[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C47H52N6O6S/c1-29(34-20-19-32-10-6-7-11-35(32)23-34)22-41(56)51-37-13-8-12-36(24-37)44(57)48-21-9-14-40(55)52-43(47(3,4)5)46(59)53-27-38(54)25-39(53)45(58)49-26-31-15-17-33(18-16-31)42-30(2)50-28-60-42/h6-8,10-13,15-20,22-24,28,38-39,43,54H,9,14,21,25-27H2,1-5H3,(H,48,57)(H,49,58)(H,51,56)(H,52,55)/b29-22+/t38-,39+,43-/m0/s1
• InChIKey: UYHAAHRTOFRKMG-IBWAUMRDSA-N
• XLogP: 6.63
• TPSA: 169.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155406692) is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C/C(=C\C(=O)Nc1cccc(C(=O)NCCCC(=O)N[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1ccc2ccccc2c1.

What is the InChIKey of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UYHAAHRTOFRKMG-IBWAUMRDSA-N. The full InChI is InChI=1S/C47H52N6O6S/c1-29(34-20-19-32-10-6-7-11-35(32)23-34)22-41(56)51-37-13-8-12-36(24-37)44(57)48-21-9-14-40(55)52-43(47(3,4)5)46(59)53-27-38(54)25-39(53)45(58)49-26-31-15-17-33(18-16-31)42-30(2)50-28-60-42/h6-8,10-13,15-20,22-24,28,38-39,43,54H,9,14,21,25-27H2,1-5H3,(H,48,57)(H,49,58)(H,51,56)(H,52,55)/b29-22+/t38-,39+,43-/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 829.04 g/mol, XLogP of 6.63, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[4-[[3-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155406692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).