[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate

C43H61N3O11 — CID 71000949

About [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate

[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate (PubChem CID 71000949) has the molecular formula C43H61N3O11 and a molecular weight of 795.97 g/mol. Its IUPAC name is [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate
• PubChem CID: 71000949
• Molecular Formula: C43H61N3O11
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.43
• IUPAC Name: [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate
• SMILES: CC(C)(C)OC(=O)CN1C(=O)[C@H](N(C(=O)OC(C)(C)C)C(CCc2ccccc2)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc2ccccc21
• InChI: InChI=1S/C43H61N3O11/c1-40(2,3)54-34(47)26-45-31-21-17-16-20-29(31)23-25-32(35(45)48)46(39(52)57-43(10,11)12)33(24-22-28-18-14-13-15-19-28)37(50)53-27-30(36(49)55-41(4,5)6)44-38(51)56-42(7,8)9/h13-21,30,32-33H,22-27H2,1-12H3,(H,44,51)/t30-,32+,33?/m0/s1
• InChIKey: IXFHVHFUVAQTDG-UGEYMSBJSA-N
• XLogP: 6.69
• TPSA: 167.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate?

The IUPAC name of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate (CID 71000949) is [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate?

The canonical SMILES for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)CN1C(=O)[C@H](N(C(=O)OC(C)(C)C)C(CCc2ccccc2)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc2ccccc21.

What is the InChIKey of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate?

The InChIKey is IXFHVHFUVAQTDG-UGEYMSBJSA-N. The full InChI is InChI=1S/C43H61N3O11/c1-40(2,3)54-34(47)26-45-31-21-17-16-20-29(31)23-25-32(35(45)48)46(39(52)57-43(10,11)12)33(24-22-28-18-14-13-15-19-28)37(50)53-27-30(36(49)55-41(4,5)6)44-38(51)56-42(7,8)9/h13-21,30,32-33H,22-27H2,1-12H3,(H,44,51)/t30-,32+,33?/m0/s1.

What are the key properties of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate?

[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate has a molecular weight of 795.97 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 71000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).