(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide

C24H34N2O6S — CID 91019386

IUPAC(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
SMILESCO[C@@H](C(=O)NC1CSc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCCC1
InChIInChI=1S/C24H34N2O6S/c1-26-17-10-6-7-11-19(17)33-14-16(24(26)31)25-23(30)22(32-2)21(29)20(28)18(27)13-12-15-8-4-3-5-9-15/h6-7,10-13,15-16,18,20-22,27-29H,3-5,8-9,14H2,1-2H3,(H,25,30)/t16?,18-,20+,21-,22-/m1/s1
InChIKeyRLYRYNGUPODLBA-SLEQHQMZSA-N
MW478.61 g/mol
LogP1.47
Rot. Bonds8

About (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide

(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide (PubChem CID 91019386) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
PubChem CID91019386
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
SMILESCO[C@@H](C(=O)NC1CSc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCCC1
InChIInChI=1S/C24H34N2O6S/c1-26-17-10-6-7-11-19(17)33-14-16(24(26)31)25-23(30)22(32-2)21(29)20(28)18(27)13-12-15-8-4-3-5-9-15/h6-7,10-13,15-16,18,20-22,27-29H,3-5,8-9,14H2,1-2H3,(H,25,30)/t16?,18-,20+,21-,22-/m1/s1
InChIKeyRLYRYNGUPODLBA-SLEQHQMZSA-N
XLogP1.47
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide (CID 91019386) is (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide is CO[C@@H](C(=O)NC1CSc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCCC1.
What is the InChIKey of (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide?
The InChIKey is RLYRYNGUPODLBA-SLEQHQMZSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-26-17-10-6-7-11-19(17)33-14-16(24(26)31)25-23(30)22(32-2)21(29)20(28)18(27)13-12-15-8-4-3-5-9-15/h6-7,10-13,15-16,18,20-22,27-29H,3-5,8-9,14H2,1-2H3,(H,25,30)/t16?,18-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide?
(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide has a molecular weight of 478.61 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide is sourced from PubChem (CID 91019386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).