tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C32H42N4O5 — CID 124554785

About tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 124554785) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 124554785
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C32H42N4O5/c1-22-12-14-25(15-13-22)33-29(38)26(21-23-9-6-5-7-10-23)34-28(37)24-16-19-35(20-17-24)30(39)27-11-8-18-36(27)31(40)41-32(2,3)4/h5-7,9-10,12-15,24,26-27H,8,11,16-21H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+/m0/s1
• InChIKey: DQRDSEOBJZHHET-RRPNLBNLSA-N
• XLogP: 4.30
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 124554785) is tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is DQRDSEOBJZHHET-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-22-12-14-25(15-13-22)33-29(38)26(21-23-9-6-5-7-10-23)34-28(37)24-16-19-35(20-17-24)30(39)27-11-8-18-36(27)31(40)41-32(2,3)4/h5-7,9-10,12-15,24,26-27H,8,11,16-21H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 562.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124554785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).