2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

C22H35Cl2N3O5S — CID 70430411

About 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride

2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (PubChem CID 70430411) has the molecular formula C22H35Cl2N3O5S and a molecular weight of 524.51 g/mol. Its IUPAC name is 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• PubChem CID: 70430411
• Molecular Formula: C22H35Cl2N3O5S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
• SMILES: CCOC(=O)[C@H](CCCCCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl
• InChI: InChI=1S/C22H33N3O5S.2ClH/c1-2-30-22(29)16(10-6-4-3-5-9-13-23)24-17-15-31-19-12-8-7-11-18(19)25(21(17)28)14-20(26)27;;/h7-8,11-12,16-17,24H,2-6,9-10,13-15,23H2,1H3,(H,26,27);2*1H/t16-,17?;;/m0../s1
• InChIKey: HAVKBXZJENEHEG-VEEDUFMYSA-N
• XLogP: 3.24
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	3.24
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-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (CID 70430411) is 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is CCOC(=O)[C@H](CCCCCCCN)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl.Cl.

What is the InChIKey of 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

The InChIKey is HAVKBXZJENEHEG-VEEDUFMYSA-N. The full InChI is InChI=1S/C22H33N3O5S.2ClH/c1-2-30-22(29)16(10-6-4-3-5-9-13-23)24-17-15-31-19-12-8-7-11-18(19)25(21(17)28)14-20(26)27;;/h7-8,11-12,16-17,24H,2-6,9-10,13-15,23H2,1H3,(H,26,27);2*1H/t16-,17?;;/m0../s1.

What are the key properties of 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?

2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride has a molecular weight of 524.51 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).