tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H46N3O7P — CID 57399623

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57399623) has the molecular formula C36H46N3O7P and a molecular weight of 663.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 57399623
• Molecular Formula: C36H46N3O7P
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC
• InChI: InChI=1S/C36H46N3O7P/c1-6-44-47(43,45-7-2)24-23-30(29-21-15-10-16-22-29)37-33(40)31(25-27-17-11-8-12-18-27)38-34(41)32(26-28-19-13-9-14-20-28)39-35(42)46-36(3,4)5/h8-24,30-32H,6-7,25-26H2,1-5H3,(H,37,40)(H,38,41)(H,39,42)/b24-23+/t30?,31-,32-/m0/s1
• InChIKey: ASNXZSTVFVMYFS-DAJIZCSDSA-N
• XLogP: 6.49
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57399623) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ASNXZSTVFVMYFS-DAJIZCSDSA-N. The full InChI is InChI=1S/C36H46N3O7P/c1-6-44-47(43,45-7-2)24-23-30(29-21-15-10-16-22-29)37-33(40)31(25-27-17-11-8-12-18-27)38-34(41)32(26-28-19-13-9-14-20-28)39-35(42)46-36(3,4)5/h8-24,30-32H,6-7,25-26H2,1-5H3,(H,37,40)(H,38,41)(H,39,42)/b24-23+/t30?,31-,32-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 663.75 g/mol, XLogP of 6.49, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57399623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).