(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid

C28H38N2O5S — CID 67465998

IUPAC(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C28H38N2O5S/c1-4-6-14-28(5-2)19-36(33,34)25-16-21(18-30-15-10-13-23(30)27(31)32)24(35-3)17-22(25)26(29-28)20-11-8-7-9-12-20/h7-9,11-12,16-17,23,26,29H,4-6,10,13-15,18-19H2,1-3H3,(H,31,32)/t23-,26-,28-/m1/s1
InChIKeyPONARRZYCQPRIZ-KODFZCBSSA-N
MW514.69 g/mol
LogP4.55
Rot. Bonds9

About (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 67465998) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID67465998
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C28H38N2O5S/c1-4-6-14-28(5-2)19-36(33,34)25-16-21(18-30-15-10-13-23(30)27(31)32)24(35-3)17-22(25)26(29-28)20-11-8-7-9-12-20/h7-9,11-12,16-17,23,26,29H,4-6,10,13-15,18-19H2,1-3H3,(H,31,32)/t23-,26-,28-/m1/s1
InChIKeyPONARRZYCQPRIZ-KODFZCBSSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid (CID 67465998) is (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN3CCC[C@@H]3C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PONARRZYCQPRIZ-KODFZCBSSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-4-6-14-28(5-2)19-36(33,34)25-16-21(18-30-15-10-13-23(30)27(31)32)24(35-3)17-22(25)26(29-28)20-11-8-7-9-12-20/h7-9,11-12,16-17,23,26,29H,4-6,10,13-15,18-19H2,1-3H3,(H,31,32)/t23-,26-,28-/m1/s1.
What are the key properties of (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.69 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67465998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).