tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate

C27H34N4O6 — CID 15487475

About tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 15487475) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate
• PubChem CID: 15487475
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate
• SMILES: CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)Nc1ccccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)28-16-18-13-9-10-14-19(18)29-23(32)21-22(36-21)24(33)30-20(25(34)31(4)5)15-17-11-7-6-8-12-17/h6-14,20-22H,15-16H2,1-5H3,(H,28,35)(H,29,32)(H,30,33)/t20-,21-,22-/m0/s1
• InChIKey: SCPAIOMZIVRKJA-FKBYEOEOSA-N
• XLogP: 2.23
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate (CID 15487475) is tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate is CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)Nc1ccccc1CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate?

The InChIKey is SCPAIOMZIVRKJA-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)28-16-18-13-9-10-14-19(18)29-23(32)21-22(36-21)24(33)30-20(25(34)31(4)5)15-17-11-7-6-8-12-17/h6-14,20-22H,15-16H2,1-5H3,(H,28,35)(H,29,32)(H,30,33)/t20-,21-,22-/m0/s1.

What are the key properties of tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 510.59 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 15487475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).