tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

C30H37N3O6 — CID 15540625

About tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15540625) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 15540625
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C30H37N3O6/c1-5-19-38-28(36)23(20-21-13-8-6-9-14-21)31-27(35)25(22-15-10-7-11-16-22)32-26(34)24-17-12-18-33(24)29(37)39-30(2,3)4/h5-11,13-16,23-25H,1,12,17-20H2,2-4H3,(H,31,35)(H,32,34)/t23-,24-,25+/m0/s1
• InChIKey: DZCRNWACECDWKL-CCDWMCETSA-N
• XLogP: 3.70
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15540625) is tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is DZCRNWACECDWKL-CCDWMCETSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-5-19-38-28(36)23(20-21-13-8-6-9-14-21)31-27(35)25(22-15-10-7-11-16-22)32-26(34)24-17-12-18-33(24)29(37)39-30(2,3)4/h5-11,13-16,23-25H,1,12,17-20H2,2-4H3,(H,31,35)(H,32,34)/t23-,24-,25+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).