(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C23H33N5O4 — CID 11865836

About (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11865836) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
• PubChem CID: 11865836
• Molecular Formula: C23H33N5O4
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.25
• IUPAC Name: (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
• SMILES: CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C23H33N5O4/c1-14(2)12-19(29)28-11-10-17(27-23(32)25-15(3)4)20(28)22(31)26-18(21(24)30)13-16-8-6-5-7-9-16/h5-9,12,15,17-18,20H,10-11,13H2,1-4H3,(H2,24,30)(H,26,31)(H2,25,27,32)/t17-,18+,20-/m0/s1
• InChIKey: DSMWWCJJGWTIEL-NSHGMRRFSA-N
• XLogP: 0.84
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11865836) is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?

The InChIKey is DSMWWCJJGWTIEL-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-14(2)12-19(29)28-11-10-17(27-23(32)25-15(3)4)20(28)22(31)26-18(21(24)30)13-16-8-6-5-7-9-16/h5-9,12,15,17-18,20H,10-11,13H2,1-4H3,(H2,24,30)(H,26,31)(H2,25,27,32)/t17-,18+,20-/m0/s1.

What are the key properties of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?

(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-methylbut-2-enoyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).