ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

C29H37F3N4O4S — CID 122653330

IUPACethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(O)O)c1
InChIInChI=1S/C29H37F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22,38-39H,4-5,10,12,14,16-18H2,1-3H3
InChIKeyNWFCHXSTJHKLAZ-UHFFFAOYSA-N
MW594.70 g/mol
LogP6.71
Rot. Bonds10

About ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 122653330) has the molecular formula C29H37F3N4O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
PubChem CID122653330
Molecular FormulaC29H37F3N4O4S
Molecular Weight594.70 g/mol
Exact Mass594.25
IUPAC Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(O)O)c1
InChIInChI=1S/C29H37F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22,38-39H,4-5,10,12,14,16-18H2,1-3H3
InChIKeyNWFCHXSTJHKLAZ-UHFFFAOYSA-N
XLogP6.71
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 122653330) is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2CC(C)Cc3ccccc3S2(O)O)c1.
What is the InChIKey of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The InChIKey is NWFCHXSTJHKLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O4S/c1-4-35-19-25(33-34-35)12-10-22(16-28(37)40-5-2)21-11-13-26(29(30,31)32)24(15-21)18-36-17-20(3)14-23-8-6-7-9-27(23)41(36,38)39/h6-9,11,13,15,19-20,22,38-39H,4-5,10,12,14,16-18H2,1-3H3.
What are the key properties of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate has a molecular weight of 594.70 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 122653330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).