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

C35H47N3O7S — CID 54047949

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

benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate (PubChem CID 54047949) has the molecular formula C35H47N3O7S and a molecular weight of 653.84 g/mol. Its IUPAC name is benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
• PubChem CID: 54047949
• Molecular Formula: C35H47N3O7S
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.31
• IUPAC Name: benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@H](CCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C35H47N3O7S/c1-5-43-33(41)27(15-11-14-25-18-20-37(21-19-25)34(42)44-23-26-12-7-6-8-13-26)36-28-24-46-30-17-10-9-16-29(30)38(32(28)40)22-31(39)45-35(2,3)4/h6-10,12-13,16-17,25,27-28,36H,5,11,14-15,18-24H2,1-4H3/t27-,28-/m0/s1
• InChIKey: LQWHOCBQMZFMQB-NSOVKSMOSA-N
• XLogP: 5.58
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate (CID 54047949) is benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

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

The InChIKey is LQWHOCBQMZFMQB-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H47N3O7S/c1-5-43-33(41)27(15-11-14-25-18-20-37(21-19-25)34(42)44-23-26-12-7-6-8-13-26)36-28-24-46-30-17-10-9-16-29(30)38(32(28)40)22-31(39)45-35(2,3)4/h6-10,12-13,16-17,25,27-28,36H,5,11,14-15,18-24H2,1-4H3/t27-,28-/m0/s1.

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

benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate has a molecular weight of 653.84 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate is sourced from PubChem (CID 54047949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).