[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid

C27H42N2O9P2S — CID 87410738

IUPAC[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)(O)O)CP(=O)(O)OCC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H42N2O9P2S/c1-5-8-14-27(6-2)18-41(35,36)25-15-22(17-29(19-39(30,31)32)20-40(33,34)38-7-3)24(37-4)16-23(25)26(28-27)21-12-10-9-11-13-21/h9-13,15-16,26,28H,5-8,14,17-20H2,1-4H3,(H,33,34)(H2,30,31,32)/t26-,27-/m1/s1
InChIKeyHXJNSANYMHNJEN-KAYWLYCHSA-N
MW632.65 g/mol
LogP4.62
Rot. Bonds14

About [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid

[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid (PubChem CID 87410738) has the molecular formula C27H42N2O9P2S and a molecular weight of 632.65 g/mol. Its IUPAC name is [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid
PubChem CID87410738
Molecular FormulaC27H42N2O9P2S
Molecular Weight632.65 g/mol
Exact Mass632.21
IUPAC Name[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)(O)O)CP(=O)(O)OCC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H42N2O9P2S/c1-5-8-14-27(6-2)18-41(35,36)25-15-22(17-29(19-39(30,31)32)20-40(33,34)38-7-3)24(37-4)16-23(25)26(28-27)21-12-10-9-11-13-21/h9-13,15-16,26,28H,5-8,14,17-20H2,1-4H3,(H,33,34)(H2,30,31,32)/t26-,27-/m1/s1
InChIKeyHXJNSANYMHNJEN-KAYWLYCHSA-N
XLogP4.62
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.65
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid?
The IUPAC name of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid (CID 87410738) is [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid.
What is the SMILES notation for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid?
The canonical SMILES for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)(O)O)CP(=O)(O)OCC)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid?
The InChIKey is HXJNSANYMHNJEN-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H42N2O9P2S/c1-5-8-14-27(6-2)18-41(35,36)25-15-22(17-29(19-39(30,31)32)20-40(33,34)38-7-3)24(37-4)16-23(25)26(28-27)21-12-10-9-11-13-21/h9-13,15-16,26,28H,5-8,14,17-20H2,1-4H3,(H,33,34)(H2,30,31,32)/t26-,27-/m1/s1.
What are the key properties of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid?
[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid has a molecular weight of 632.65 g/mol, XLogP of 4.62, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid is sourced from PubChem (CID 87410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).