3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide

C25H34N2O5S — CID 123748578

IUPAC3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C25H34N2O5S/c1-4-6-14-25(5-2)17-33(30,31)22-15-19(12-13-23(28)27-29)21(32-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26,29H,4-6,12-14,17H2,1-3H3,(H,27,28)
InChIKeyXLIMLSDWZMJLQW-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.94
Rot. Bonds9

About 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide

3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide (PubChem CID 123748578) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide.

Molecular Properties

Compound Name3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
PubChem CID123748578
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C25H34N2O5S/c1-4-6-14-25(5-2)17-33(30,31)22-15-19(12-13-23(28)27-29)21(32-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26,29H,4-6,12-14,17H2,1-3H3,(H,27,28)
InChIKeyXLIMLSDWZMJLQW-UHFFFAOYSA-N
XLogP3.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide with MolForge

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Launch Full Analysis

Related Compounds

[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
CID 78163614
2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid
CID 77297130
3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 67466464
3-[(3R,5R)-3-butyl-5-cyclohexa-1,3-dien-1-yl-3-ethyl-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]-N-hydroxypropanamide
CID 88888066
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
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335
azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
CID 71734594
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid
CID 123592485
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005
2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
CID 67465938
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 129037804

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide?
The IUPAC name of 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide (CID 123748578) is 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide.
What is the SMILES notation for 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide?
The canonical SMILES for 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide is CCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide?
The InChIKey is XLIMLSDWZMJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-4-6-14-25(5-2)17-33(30,31)22-15-19(12-13-23(28)27-29)21(32-3)16-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,15-16,24,26,29H,4-6,12-14,17H2,1-3H3,(H,27,28).
What are the key properties of 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide?
3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide has a molecular weight of 474.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide is sourced from PubChem (CID 123748578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).