benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate

C32H40FN3O5 — CID 159483874

About benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate

benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate (PubChem CID 159483874) has the molecular formula C32H40FN3O5 and a molecular weight of 565.69 g/mol. Its IUPAC name is benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate
• PubChem CID: 159483874
• Molecular Formula: C32H40FN3O5
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.30
• IUPAC Name: benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate
• SMILES: C=C(N)NCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)CF
• InChI: InChI=1S/C32H40FN3O5/c1-23(34)35-16-8-14-26(30(38)21-33)19-29(37)28-15-9-17-36(28)32(40)27(18-24-10-4-2-5-11-24)20-31(39)41-22-25-12-6-3-7-13-25/h2-7,10-13,26-28,35H,1,8-9,14-22,34H2/t26?,27-,28+/m1/s1
• InChIKey: PZJMTPBTABBNPF-OEBVTXOESA-N
• XLogP: 3.88
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate?

The IUPAC name of benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate (CID 159483874) is benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate.

What is the SMILES notation for benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate?

The canonical SMILES for benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate is C=C(N)NCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)CF.

What is the InChIKey of benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate?

The InChIKey is PZJMTPBTABBNPF-OEBVTXOESA-N. The full InChI is InChI=1S/C32H40FN3O5/c1-23(34)35-16-8-14-26(30(38)21-33)19-29(37)28-15-9-17-36(28)32(40)27(18-24-10-4-2-5-11-24)20-31(39)41-22-25-12-6-3-7-13-25/h2-7,10-13,26-28,35H,1,8-9,14-22,34H2/t26?,27-,28+/m1/s1.

What are the key properties of benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate?

benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate has a molecular weight of 565.69 g/mol, XLogP of 3.88, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 159483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).