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

C19H29Cl2N3O5S — CID 70456132

IUPAC2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
SMILESCCOC(=O)[C@@H](CCCCN)[C@@H]1C(=O)N(CC(=O)O)c2ccccc2SC1N.Cl.Cl
InChIInChI=1S/C19H27N3O5S.2ClH/c1-2-27-19(26)12(7-5-6-10-20)16-17(21)28-14-9-4-3-8-13(14)22(18(16)25)11-15(23)24;;/h3-4,8-9,12,16-17H,2,5-7,10-11,20-21H2,1H3,(H,23,24);2*1H/t12-,16-,17?;;/m0../s1
InChIKeyFUNRWXWFKSRKGF-YJLLMFTBSA-N
MW482.43 g/mol
LogP2.26
Rot. Bonds9

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

2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (PubChem CID 70456132) has the molecular formula C19H29Cl2N3O5S and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
PubChem CID70456132
Molecular FormulaC19H29Cl2N3O5S
Molecular Weight482.43 g/mol
Exact Mass481.12
IUPAC Name2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
SMILESCCOC(=O)[C@@H](CCCCN)[C@@H]1C(=O)N(CC(=O)O)c2ccccc2SC1N.Cl.Cl
InChIInChI=1S/C19H27N3O5S.2ClH/c1-2-27-19(26)12(7-5-6-10-20)16-17(21)28-14-9-4-3-8-13(14)22(18(16)25)11-15(23)24;;/h3-4,8-9,12,16-17H,2,5-7,10-11,20-21H2,1H3,(H,23,24);2*1H/t12-,16-,17?;;/m0../s1
InChIKeyFUNRWXWFKSRKGF-YJLLMFTBSA-N
XLogP2.26
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride (CID 70456132) is 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is CCOC(=O)[C@@H](CCCCN)[C@@H]1C(=O)N(CC(=O)O)c2ccccc2SC1N.Cl.Cl.
What is the InChIKey of 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?
The InChIKey is FUNRWXWFKSRKGF-YJLLMFTBSA-N. The full InChI is InChI=1S/C19H27N3O5S.2ClH/c1-2-27-19(26)12(7-5-6-10-20)16-17(21)28-14-9-4-3-8-13(14)22(18(16)25)11-15(23)24;;/h3-4,8-9,12,16-17H,2,5-7,10-11,20-21H2,1H3,(H,23,24);2*1H/t12-,16-,17?;;/m0../s1.
What are the key properties of 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride?
2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride has a molecular weight of 482.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70456132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).