benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C31H37N3O7 — CID 10578835

About benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10578835) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 10578835
• Molecular Formula: C31H37N3O7
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(=O)c1ccccc1
• InChI: InChI=1S/C31H37N3O7/c1-31(2,3)41-30(39)34-19-10-16-24(34)26(35)32-23(20-21-12-6-4-7-13-21)27(36)33-18-11-17-25(33)29(38)40-28(37)22-14-8-5-9-15-22/h4-9,12-15,23-25H,10-11,16-20H2,1-3H3,(H,32,35)/t23-,24-,25-/m0/s1
• InChIKey: YTSYBYPDWOVWCF-SDHOMARFSA-N
• XLogP: 3.49
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 10578835) is benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(=O)c1ccccc1.

What is the InChIKey of benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is YTSYBYPDWOVWCF-SDHOMARFSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-31(2,3)41-30(39)34-19-10-16-24(34)26(35)32-23(20-21-12-6-4-7-13-21)27(36)33-18-11-17-25(33)29(38)40-28(37)22-14-8-5-9-15-22/h4-9,12-15,23-25H,10-11,16-20H2,1-3H3,(H,32,35)/t23-,24-,25-/m0/s1.

What are the key properties of benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 563.65 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10578835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).