2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

C19H29Cl2N3O5S — CID 70416260

About 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (PubChem CID 70416260) has the molecular formula C19H29Cl2N3O5S and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• PubChem CID: 70416260
• Molecular Formula: C19H29Cl2N3O5S
• Molecular Weight: 482.43 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• SMILES: CCOC(=O)[C@@H](CCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl
• InChI: InChI=1S/C19H27N3O5S.2ClH/c1-2-27-19(26)13(7-5-6-10-20)21-14-12-28-16-9-4-3-8-15(16)22(18(14)25)11-17(23)24;;/h3-4,8-9,13-14,21H,2,5-7,10-12,20H2,1H3,(H,23,24);2*1H/t13-,14?;;/m1../s1
• InChIKey: XDSUUUGPOSZMCR-LKADWNHWSA-N
• XLogP: 2.07
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	2.07
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)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (CID 70416260) is 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-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)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is CCOC(=O)[C@@H](CCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl.

What is the InChIKey of 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The InChIKey is XDSUUUGPOSZMCR-LKADWNHWSA-N. The full InChI is InChI=1S/C19H27N3O5S.2ClH/c1-2-27-19(26)13(7-5-6-10-20)21-14-12-28-16-9-4-3-8-15(16)22(18(14)25)11-17(23)24;;/h3-4,8-9,13-14,21H,2,5-7,10-12,20H2,1H3,(H,23,24);2*1H/t13-,14?;;/m1../s1.

What are the key properties of 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride has a molecular weight of 482.43 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70416260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).