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

C25H36N2O5S — CID 88888066

IUPAC3-[(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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2[C@@H](C2=CC=CCC2)N1
InChIInChI=1S/C25H36N2O5S/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/h7-8,10,15-16,24,26,29H,4-6,9,11-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
InChIKeyIMRIFFBURKNAPH-JWQCQUIFSA-N
MW476.64 g/mol
LogP4.17
Rot. Bonds9

About 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

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 (PubChem CID 88888066) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID88888066
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name3-[(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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2[C@@H](C2=CC=CCC2)N1
InChIInChI=1S/C25H36N2O5S/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/h7-8,10,15-16,24,26,29H,4-6,9,11-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
InChIKeyIMRIFFBURKNAPH-JWQCQUIFSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.17
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-[(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 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)-N-hydroxypropanamide
CID 123748578
[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
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
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
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
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
CID 71734125
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
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
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
(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 129040012
3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 123381083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NO)c(OC)cc2[C@@H](C2=CC=CCC2)N1.
What is the InChIKey of 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?
The InChIKey is IMRIFFBURKNAPH-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H36N2O5S/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/h7-8,10,15-16,24,26,29H,4-6,9,11-14,17H2,1-3H3,(H,27,28)/t24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88888066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).