(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C22H29N3O4 — CID 171049079

About (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 171049079) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
• PubChem CID: 171049079
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
• SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C22H29N3O4/c26-14-18(13-17-10-11-23-21(17)28)24-22(29)19(12-16-6-7-16)25-20(27)9-8-15-4-2-1-3-5-15/h1-5,8-9,16-19,26H,6-7,10-14H2,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1
• InChIKey: ZDFLOLQXLXRDJA-MRUBZEKTSA-N
• XLogP: 0.99
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	0.99
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)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?

The IUPAC name of (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 171049079) is (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

What is the SMILES notation for (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?

The canonical SMILES for (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is O=C(/C=C/c1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.

What is the InChIKey of (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?

The InChIKey is ZDFLOLQXLXRDJA-MRUBZEKTSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-14-18(13-17-10-11-23-21(17)28)24-22(29)19(12-16-6-7-16)25-20(27)9-8-15-4-2-1-3-5-15/h1-5,8-9,16-19,26H,6-7,10-14H2,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?

(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 399.49 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 171049079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).