tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate

C32H45N3O6 — CID 175587375

About tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 175587375) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 175587375
• Molecular Formula: C32H45N3O6
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.33
• IUPAC Name: tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C(Cc1cccc(NCCNC(=O)OCc2ccccc2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H45N3O6/c1-31(2,3)40-28(36)27(25-15-18-35(21-25)30(38)41-32(4,5)6)20-24-13-10-14-26(19-24)33-16-17-34-29(37)39-22-23-11-8-7-9-12-23/h7-14,19,25,27,33H,15-18,20-22H2,1-6H3,(H,34,37)/t25-,27?/m0/s1
• InChIKey: KEMVVGLFGSGVOB-PVCWFJFTSA-N
• XLogP: 5.78
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate (CID 175587375) is tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(Cc1cccc(NCCNC(=O)OCc2ccccc2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KEMVVGLFGSGVOB-PVCWFJFTSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-31(2,3)40-28(36)27(25-15-18-35(21-25)30(38)41-32(4,5)6)20-24-13-10-14-26(19-24)33-16-17-34-29(37)39-22-23-11-8-7-9-12-23/h7-14,19,25,27,33H,15-18,20-22H2,1-6H3,(H,34,37)/t25-,27?/m0/s1.

What are the key properties of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175587375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).