(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C33H36FN3O4 — CID 165140078

IUPAC(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)Oc2ccccc21
InChIInChI=1S/C33H36FN3O4/c1-21(2)23-13-15-25(16-14-23)32(24-9-5-4-6-10-24)35-33(40)29-17-26(34)19-37(29)31(39)18-27-20-36(22(3)38)28-11-7-8-12-30(28)41-27/h4-16,21,26-27,29,32H,17-20H2,1-3H3,(H,35,40)/t26-,27?,29+,32+/m1/s1
InChIKeyJAJIWUVWGQHGPY-IAMSEQDESA-N
MW557.67 g/mol
LogP5.16
Rot. Bonds7

About (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140078) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140078
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)Oc2ccccc21
InChIInChI=1S/C33H36FN3O4/c1-21(2)23-13-15-25(16-14-23)32(24-9-5-4-6-10-24)35-33(40)29-17-26(34)19-37(29)31(39)18-27-20-36(22(3)38)28-11-7-8-12-30(28)41-27/h4-16,21,26-27,29,32H,17-20H2,1-3H3,(H,35,40)/t26-,27?,29+,32+/m1/s1
InChIKeyJAJIWUVWGQHGPY-IAMSEQDESA-N
XLogP5.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140078) is (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)Oc2ccccc21.
What is the InChIKey of (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JAJIWUVWGQHGPY-IAMSEQDESA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-21(2)23-13-15-25(16-14-23)32(24-9-5-4-6-10-24)35-33(40)29-17-26(34)19-37(29)31(39)18-27-20-36(22(3)38)28-11-7-8-12-30(28)41-27/h4-16,21,26-27,29,32H,17-20H2,1-3H3,(H,35,40)/t26-,27?,29+,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-acetyl-2,3-dihydro-1,4-benzoxazin-2-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).