ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate

C33H53N3O7S — CID 67935851

About ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate

ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate (PubChem CID 67935851) has the molecular formula C33H53N3O7S and a molecular weight of 635.87 g/mol. Its IUPAC name is ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate.

Molecular Properties

• Compound Name: ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate
• PubChem CID: 67935851
• Molecular Formula: C33H53N3O7S
• Molecular Weight: 635.87 g/mol
• Exact Mass: 635.36
• IUPAC Name: ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate
• SMILES: CCOC(=O)[C@@H](CCCCCCCCCNC(=O)OC(C)(C)C)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C33H53N3O7S/c1-8-41-30(39)24(18-14-12-10-9-11-13-17-21-34-31(40)43-33(5,6)7)35-25-23-44-27-20-16-15-19-26(27)36(29(25)38)22-28(37)42-32(2,3)4/h15-16,19-20,24-25,35H,8-14,17-18,21-23H2,1-7H3,(H,34,40)/t24-,25?/m1/s1
• InChIKey: PFGVPHMQNREEIY-IKOFQBKESA-N
• XLogP: 6.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.87
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate?

The IUPAC name of ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate (CID 67935851) is ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate.

What is the SMILES notation for ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate?

The canonical SMILES for ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate is CCOC(=O)[C@@H](CCCCCCCCCNC(=O)OC(C)(C)C)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate?

The InChIKey is PFGVPHMQNREEIY-IKOFQBKESA-N. The full InChI is InChI=1S/C33H53N3O7S/c1-8-41-30(39)24(18-14-12-10-9-11-13-17-21-34-31(40)43-33(5,6)7)35-25-23-44-27-20-16-15-19-26(27)36(29(25)38)22-28(37)42-32(2,3)4/h15-16,19-20,24-25,35H,8-14,17-18,21-23H2,1-7H3,(H,34,40)/t24-,25?/m1/s1.

What are the key properties of ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate?

ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate has a molecular weight of 635.87 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]undecanoate is sourced from PubChem (CID 67935851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).