ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C33H39ClN4O5S — CID 170315845

IUPACethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4ccc(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H39ClN4O5S/c1-5-25-19-38(44(40,41)31-16-24(34)10-13-30(31)43-25)18-23-15-22(14-21-8-7-9-27(21)23)28(17-32(39)42-6-2)26-11-12-29-33(20(26)3)35-36-37(29)4/h10-16,25,28,40-41H,5-9,17-19H2,1-4H3/t25-,28?/m1/s1
InChIKeyIWLQVNFGMIVZKS-RXVAYIKUSA-N
MW639.22 g/mol
LogP7.20
Rot. Bonds8

About ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 170315845) has the molecular formula C33H39ClN4O5S and a molecular weight of 639.22 g/mol. Its IUPAC name is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID170315845
Molecular FormulaC33H39ClN4O5S
Molecular Weight639.22 g/mol
Exact Mass638.23
IUPAC Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4ccc(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H39ClN4O5S/c1-5-25-19-38(44(40,41)31-16-24(34)10-13-30(31)43-25)18-23-15-22(14-21-8-7-9-27(21)23)28(17-32(39)42-6-2)26-11-12-29-33(20(26)3)35-36-37(29)4/h10-16,25,28,40-41H,5-9,17-19H2,1-4H3/t25-,28?/m1/s1
InChIKeyIWLQVNFGMIVZKS-RXVAYIKUSA-N
XLogP7.20
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 170315920
tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261650
ethyl (3R)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261913
ethyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261620
ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 122653217
ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate
CID 122653444
ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate
CID 169261703
(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 169261676
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(4R)-7-ethoxy-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 170315922
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate
CID 169261622
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 169261789
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 170315845) is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4ccc(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is IWLQVNFGMIVZKS-RXVAYIKUSA-N. The full InChI is InChI=1S/C33H39ClN4O5S/c1-5-25-19-38(44(40,41)31-16-24(34)10-13-30(31)43-25)18-23-15-22(14-21-8-7-9-27(21)23)28(17-32(39)42-6-2)26-11-12-29-33(20(26)3)35-36-37(29)4/h10-16,25,28,40-41H,5-9,17-19H2,1-4H3/t25-,28?/m1/s1.
What are the key properties of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 639.22 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 170315845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).