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

C28H35N3O7S — CID 13375143

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

methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 13375143) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 13375143
• Molecular Formula: C28H35N3O7S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.22
• IUPAC Name: methyl 2-[[(3R)-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@@H](NC(CCCCNC(=O)OCc2ccccc2)C(=O)OC)CSc2ccccc21
• InChI: InChI=1S/C28H35N3O7S/c1-3-37-25(32)17-31-23-14-7-8-15-24(23)39-19-22(26(31)33)30-21(27(34)36-2)13-9-10-16-29-28(35)38-18-20-11-5-4-6-12-20/h4-8,11-12,14-15,21-22,30H,3,9-10,13,16-19H2,1-2H3,(H,29,35)/t21?,22-/m0/s1
• InChIKey: WGPCTNTZAWLKCR-KEKNWZKVSA-N
• XLogP: 3.28
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	3.28
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 methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 13375143) is methyl 2-[[(3R)-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 methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for methyl 2-[[(3R)-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@@H](NC(CCCCNC(=O)OCc2ccccc2)C(=O)OC)CSc2ccccc21.

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

The InChIKey is WGPCTNTZAWLKCR-KEKNWZKVSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-3-37-25(32)17-31-23-14-7-8-15-24(23)39-19-22(26(31)33)30-21(27(34)36-2)13-9-10-16-29-28(35)38-18-20-11-5-4-6-12-20/h4-8,11-12,14-15,21-22,30H,3,9-10,13,16-19H2,1-2H3,(H,29,35)/t21?,22-/m0/s1.

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

methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 557.67 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 13375143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).