benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate

C36H47N3O8S — CID 88648600

About benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate

benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate (PubChem CID 88648600) has the molecular formula C36H47N3O8S and a molecular weight of 681.85 g/mol. Its IUPAC name is benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
• PubChem CID: 88648600
• Molecular Formula: C36H47N3O8S
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.31
• IUPAC Name: benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](CCCCC1CCN(C(=O)OC(=O)c2ccccc2)CC1)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C36H47N3O8S/c1-5-45-34(43)27(16-10-9-13-25-19-21-38(22-20-25)35(44)46-33(42)26-14-7-6-8-15-26)37-28-24-48-30-18-12-11-17-29(30)39(32(28)41)23-31(40)47-36(2,3)4/h6-8,11-12,14-15,17-18,25,27-28,37H,5,9-10,13,16,19-24H2,1-4H3/t27-,28?/m1/s1
• InChIKey: SLNBRMCLRBAUPT-QXPUDEPPSA-N
• XLogP: 5.61
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?

The IUPAC name of benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate (CID 88648600) is benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate.

What is the SMILES notation for benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?

The canonical SMILES for benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate is CCOC(=O)[C@@H](CCCCC1CCN(C(=O)OC(=O)c2ccccc2)CC1)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?

The InChIKey is SLNBRMCLRBAUPT-QXPUDEPPSA-N. The full InChI is InChI=1S/C36H47N3O8S/c1-5-45-34(43)27(16-10-9-13-25-19-21-38(22-20-25)35(44)46-33(42)26-14-7-6-8-15-26)37-28-24-48-30-18-12-11-17-29(30)39(32(28)41)23-31(40)47-36(2,3)4/h6-8,11-12,14-15,17-18,25,27-28,37H,5,9-10,13,16,19-24H2,1-4H3/t27-,28?/m1/s1.

What are the key properties of benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?

benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate has a molecular weight of 681.85 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl 4-[(5R)-6-ethoxy-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-oxohexyl]piperidine-1-carboxylate is sourced from PubChem (CID 88648600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).