azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate

C26H39N3O7S2 — CID 87409838

IUPACazanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CCS(=O)(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1.[NH4+]
InChIInChI=1S/C26H36N2O7S2.H3N/c1-4-6-13-26(5-2)18-36(30,31)23-15-20(17-27-24(29)12-14-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19;/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34);1H3/t25-,26-;/m1./s1
InChIKeyUZTKHMVVSPRQNF-JUJAXGASSA-N
MW569.75 g/mol
LogP3.43
Rot. Bonds11

About azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate

azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate (PubChem CID 87409838) has the molecular formula C26H39N3O7S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
PubChem CID87409838
Molecular FormulaC26H39N3O7S2
Molecular Weight569.75 g/mol
Exact Mass569.22
IUPAC Nameazanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CCS(=O)(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1.[NH4+]
InChIInChI=1S/C26H36N2O7S2.H3N/c1-4-6-13-26(5-2)18-36(30,31)23-15-20(17-27-24(29)12-14-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19;/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34);1H3/t25-,26-;/m1./s1
InChIKeyUZTKHMVVSPRQNF-JUJAXGASSA-N
XLogP3.43
TPSA178.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate?
The IUPAC name of azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate (CID 87409838) is azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate.
What is the SMILES notation for azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate?
The canonical SMILES for azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CCS(=O)(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1.[NH4+].
What is the InChIKey of azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate?
The InChIKey is UZTKHMVVSPRQNF-JUJAXGASSA-N. The full InChI is InChI=1S/C26H36N2O7S2.H3N/c1-4-6-13-26(5-2)18-36(30,31)23-15-20(17-27-24(29)12-14-37(32,33)34)22(35-3)16-21(23)25(28-26)19-10-8-7-9-11-19;/h7-11,15-16,25,28H,4-6,12-14,17-18H2,1-3H3,(H,27,29)(H,32,33,34);1H3/t25-,26-;/m1./s1.
What are the key properties of azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate?
azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate has a molecular weight of 569.75 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 87409838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).