benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate

C35H47N3O8S — CID 70069201

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

benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate (PubChem CID 70069201) has the molecular formula C35H47N3O8S and a molecular weight of 669.84 g/mol. Its IUPAC name is benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 70069201
• Molecular Formula: C35H47N3O8S
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.31
• IUPAC Name: benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](COCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C35H47N3O8S/c1-5-44-33(41)27(23-43-20-17-25-15-18-37(19-16-25)34(42)45-22-26-11-7-6-8-12-26)36-28-24-47-30-14-10-9-13-29(30)38(32(28)40)21-31(39)46-35(2,3)4/h6-14,25,27-28,36H,5,15-24H2,1-4H3/t27-,28?/m1/s1
• InChIKey: NMGQXRSHDYBQSR-QXPUDEPPSA-N
• XLogP: 4.81
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	4.81
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'}

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate (CID 70069201) is benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate is CCOC(=O)[C@@H](COCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

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

The InChIKey is NMGQXRSHDYBQSR-QXPUDEPPSA-N. The full InChI is InChI=1S/C35H47N3O8S/c1-5-44-33(41)27(23-43-20-17-25-15-18-37(19-16-25)34(42)45-22-26-11-7-6-8-12-26)36-28-24-47-30-14-10-9-13-29(30)38(32(28)40)21-31(39)46-35(2,3)4/h6-14,25,27-28,36H,5,15-24H2,1-4H3/t27-,28?/m1/s1.

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

benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 669.84 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[(2R)-3-ethoxy-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-oxopropoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70069201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).