(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

C26H29F2N5O4 — CID 11865838

About (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (PubChem CID 11865838) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
• PubChem CID: 11865838
• Molecular Formula: C26H29F2N5O4
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)=CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C26H29F2N5O4/c1-15(2)12-22(34)33-11-10-20(32-26(37)31-19-9-8-17(27)14-18(19)28)23(33)25(36)30-21(24(29)35)13-16-6-4-3-5-7-16/h3-9,12,14,20-21,23H,10-11,13H2,1-2H3,(H2,29,35)(H,30,36)(H2,31,32,37)/t20-,21+,23-/m0/s1
• InChIKey: XNXVEMUIGNHJPF-XJUOHMSHSA-N
• XLogP: 2.23
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.23
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]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (CID 11865838) is (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is CC(C)=CC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[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]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The InChIKey is XNXVEMUIGNHJPF-XJUOHMSHSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-15(2)12-22(34)33-11-10-20(32-26(37)31-19-9-8-17(27)14-18(19)28)23(33)25(36)30-21(24(29)35)13-16-6-4-3-5-7-16/h3-9,12,14,20-21,23H,10-11,13H2,1-2H3,(H2,29,35)(H,30,36)(H2,31,32,37)/t20-,21+,23-/m0/s1.

What are the key properties of (2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

(2S,3S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.23, 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]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).