tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate

C42H61N3O11 — CID 10771542

About tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate (PubChem CID 10771542) has the molecular formula C42H61N3O11 and a molecular weight of 783.96 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate
• PubChem CID: 10771542
• Molecular Formula: C42H61N3O11
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.43
• IUPAC Name: tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate
• SMILES: C[C@@H](CN(CC(=O)OC(C)(C)C)C(=O)[C@H](C)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H61N3O11/c1-30(43(25-36(48)54-40(3,4)5)26-37(49)55-41(6,7)8)22-45(27-38(50)56-42(9,10)11)39(51)31(2)44(23-34(46)52-28-32-18-14-12-15-19-32)24-35(47)53-29-33-20-16-13-17-21-33/h12-21,30-31H,22-29H2,1-11H3/t30-,31-/m0/s1
• InChIKey: TWNBDTYQRNMNDV-CONSDPRKSA-N
• XLogP: 4.71
• TPSA: 158.29 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate (CID 10771542) is tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate is C[C@@H](CN(CC(=O)OC(C)(C)C)C(=O)[C@H](C)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate?

The InChIKey is TWNBDTYQRNMNDV-CONSDPRKSA-N. The full InChI is InChI=1S/C42H61N3O11/c1-30(43(25-36(48)54-40(3,4)5)26-37(49)55-41(6,7)8)22-45(27-38(50)56-42(9,10)11)39(51)31(2)44(23-34(46)52-28-32-18-14-12-15-19-32)24-35(47)53-29-33-20-16-13-17-21-33/h12-21,30-31H,22-29H2,1-11H3/t30-,31-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate?

tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate has a molecular weight of 783.96 g/mol, XLogP of 4.71, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(2S)-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]propanoyl]amino]acetate is sourced from PubChem (CID 10771542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).