tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H45N3O4 — CID 70829887

About tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70829887) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70829887
• Molecular Formula: C30H45N3O4
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.34
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCN(CC)CCCOc1ccc(N(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C30H45N3O4/c1-8-32(9-2)20-13-21-36-26-18-16-25(17-19-26)33(23(3)4)28(34)27(22-24-14-11-10-12-15-24)31-29(35)37-30(5,6)7/h10-12,14-19,23,27H,8-9,13,20-22H2,1-7H3,(H,31,35)/t27-/m1/s1
• InChIKey: YFMXLZVAQRJZNU-HHHXNRCGSA-N
• XLogP: 5.67
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70829887) is tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(CC)CCCOc1ccc(N(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is YFMXLZVAQRJZNU-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-8-32(9-2)20-13-21-36-26-18-16-25(17-19-26)33(23(3)4)28(34)27(22-24-14-11-10-12-15-24)31-29(35)37-30(5,6)7/h10-12,14-19,23,27H,8-9,13,20-22H2,1-7H3,(H,31,35)/t27-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 511.71 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70829887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).