(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C29H30F2N6O3 — CID 165163353

About (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163353) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163353
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@](O)(c4ccc(F)c(F)c4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21
• InChI: InChI=1S/C29H30F2N6O3/c1-36-25-12-8-19(13-24(25)34-35-36)16-33-27(38)26-15-29(40,20-9-10-21(30)22(31)14-20)17-37(26)28(39)23(32)11-7-18-5-3-2-4-6-18/h2-6,8-10,12-14,23,26,40H,7,11,15-17,32H2,1H3,(H,33,38)/t23-,26+,29+/m1/s1
• InChIKey: JHTIJVBPBYASHJ-IXLXJOPFSA-N
• XLogP: 2.31
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163353) is (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@](O)(c4ccc(F)c(F)c4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21.

What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is JHTIJVBPBYASHJ-IXLXJOPFSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-36-25-12-8-19(13-24(25)34-35-36)16-33-27(38)26-15-29(40,20-9-10-21(30)22(31)14-20)17-37(26)28(39)23(32)11-7-18-5-3-2-4-6-18/h2-6,8-10,12-14,23,26,40H,7,11,15-17,32H2,1H3,(H,33,38)/t23-,26+,29+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).