ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C29H37N3O7S — CID 70416341

About ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 70416341) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 70416341
• Molecular Formula: C29H37N3O7S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.24
• IUPAC Name: ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CCOC(=O)CN1C(=O)C(N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCC)CSc2ccccc21
• InChI: InChI=1S/C29H37N3O7S/c1-3-37-26(33)18-32-24-15-8-9-16-25(24)40-20-23(27(32)34)31-22(28(35)38-4-2)14-10-11-17-30-29(36)39-19-21-12-6-5-7-13-21/h5-9,12-13,15-16,22-23,31H,3-4,10-11,14,17-20H2,1-2H3,(H,30,36)/t22-,23?/m1/s1
• InChIKey: OAOIWXDYPTXIID-WTQRLHSKSA-N
• XLogP: 3.67
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.67
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)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 70416341) is ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)CN1C(=O)C(N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCC)CSc2ccccc21.

What is the InChIKey of ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is OAOIWXDYPTXIID-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H37N3O7S/c1-3-37-26(33)18-32-24-15-8-9-16-25(24)40-20-23(27(32)34)31-22(28(35)38-4-2)14-10-11-17-30-29(36)39-19-21-12-6-5-7-13-21/h5-9,12-13,15-16,22-23,31H,3-4,10-11,14,17-20H2,1-2H3,(H,30,36)/t22-,23?/m1/s1.

What are the key properties of ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 571.70 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 70416341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).