2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

C21H33Cl2N3O5S — CID 67935766

About 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (PubChem CID 67935766) has the molecular formula C21H33Cl2N3O5S and a molecular weight of 510.48 g/mol. Its IUPAC name is 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• PubChem CID: 67935766
• Molecular Formula: C21H33Cl2N3O5S
• Molecular Weight: 510.48 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• SMILES: CCOC(=O)[C@@H](CCCCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl
• InChI: InChI=1S/C21H31N3O5S.2ClH/c1-2-29-21(28)15(9-5-3-4-8-12-22)23-16-14-30-18-11-7-6-10-17(18)24(20(16)27)13-19(25)26;;/h6-7,10-11,15-16,23H,2-5,8-9,12-14,22H2,1H3,(H,25,26);2*1H/t15-,16?;;/m1../s1
• InChIKey: XAAISRDGEOBOFI-VDBWQEELSA-N
• XLogP: 2.85
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (CID 67935766) is 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is CCOC(=O)[C@@H](CCCCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl.

What is the InChIKey of 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The InChIKey is XAAISRDGEOBOFI-VDBWQEELSA-N. The full InChI is InChI=1S/C21H31N3O5S.2ClH/c1-2-29-21(28)15(9-5-3-4-8-12-22)23-16-14-30-18-11-7-6-10-17(18)24(20(16)27)13-19(25)26;;/h6-7,10-11,15-16,23H,2-5,8-9,12-14,22H2,1H3,(H,25,26);2*1H/t15-,16?;;/m1../s1.

What are the key properties of 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride has a molecular weight of 510.48 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 67935766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).