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

IUPAC2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
SMILESCCOC(=O)[C@H](CCCCCCCN)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)O.Cl.Cl
InChIInChI=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
InChIKeyHAVKBXZJENEHEG-VEEDUFMYSA-N
MW524.50 g/mol
LogP—
Rot. Bonds14

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 524.50 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 Name2-[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 CID70430411
Molecular FormulaC22H35Cl2N3O5S
Molecular Weight524.50 g/mol
Exact Mass523.17
IUPAC Name2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
SMILESCCOC(=O)[C@H](CCCCCCCN)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)O.Cl.Cl
InChIInChI=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
InChIKeyHAVKBXZJENEHEG-VEEDUFMYSA-N
XLogP—
TPSA147.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity591

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[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)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)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 524.50 g/mol, XLogP of not available, 14 rotatable bonds, 5 hydrogen bond donors, and 8 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).