ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate

C31H37N3O7S — CID 13454667

IUPACethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate
SMILESCCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C31H37N3O7S/c1-5-40-30(39)22(14-10-11-17-33-27(36)20-12-6-7-13-21(20)28(33)37)32-23-19-42-25-16-9-8-15-24(25)34(29(23)38)18-26(35)41-31(2,3)4/h6-9,12-13,15-16,22-23,32H,5,10-11,14,17-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyLCPQSDFDHKMBHQ-GOTSBHOMSA-N
MW595.72 g/mol
LogP3.82
Rot. Bonds11

About ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate (PubChem CID 13454667) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate
PubChem CID13454667
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Nameethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate
SMILESCCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C31H37N3O7S/c1-5-40-30(39)22(14-10-11-17-33-27(36)20-12-6-7-13-21(20)28(33)37)32-23-19-42-25-16-9-8-15-24(25)34(29(23)38)18-26(35)41-31(2,3)4/h6-9,12-13,15-16,22-23,32H,5,10-11,14,17-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyLCPQSDFDHKMBHQ-GOTSBHOMSA-N
XLogP3.82
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate?
The IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate (CID 13454667) is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate?
The canonical SMILES for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate is CCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N[C@H]1CSc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate?
The InChIKey is LCPQSDFDHKMBHQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-5-40-30(39)22(14-10-11-17-33-27(36)20-12-6-7-13-21(20)28(33)37)32-23-19-42-25-16-9-8-15-24(25)34(29(23)38)18-26(35)41-31(2,3)4/h6-9,12-13,15-16,22-23,32H,5,10-11,14,17-19H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate?
ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate has a molecular weight of 595.72 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoate is sourced from PubChem (CID 13454667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).