benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate

C38H51N3O7S — CID 88706944

About benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate

benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate (PubChem CID 88706944) has the molecular formula C38H51N3O7S and a molecular weight of 693.91 g/mol. Its IUPAC name is benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate
• PubChem CID: 88706944
• Molecular Formula: C38H51N3O7S
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.34
• IUPAC Name: benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate
• SMILES: CCO[C@@H](CCCCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C38H51N3O7S/c1-5-46-34(39-31-27-49-33-18-13-12-17-32(33)41(36(31)44)24-35(43)48-38(2,3)4)19-11-7-10-16-30(25-42)29-20-22-40(23-21-29)37(45)47-26-28-14-8-6-9-15-28/h6,8-9,12-15,17-18,29,31,34,39H,5,7,10-11,16,19-24,26-27H2,1-4H3/t31-,34-/m0/s1
• InChIKey: POQLCLINKLUCPR-VBTAUBHQSA-N
• XLogP: 6.55
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate (CID 88706944) is benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate is CCO[C@@H](CCCCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate?

The InChIKey is POQLCLINKLUCPR-VBTAUBHQSA-N. The full InChI is InChI=1S/C38H51N3O7S/c1-5-46-34(39-31-27-49-33-18-13-12-17-32(33)41(36(31)44)24-35(43)48-38(2,3)4)19-11-7-10-16-30(25-42)29-20-22-40(23-21-29)37(45)47-26-28-14-8-6-9-15-28/h6,8-9,12-15,17-18,29,31,34,39H,5,7,10-11,16,19-24,26-27H2,1-4H3/t31-,34-/m0/s1.

What are the key properties of benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate?

benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate has a molecular weight of 693.91 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 88706944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).