2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

C30H37F3N4O5S — CID 135122708

IUPAC2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
SMILESCCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C30H37F3N4O5S/c1-6-11-36-17-25(34-35-36)18-42-27(29(4,5)28(38)39)22-8-7-20(3)23(13-22)16-37-15-19(2)12-21-9-10-24(30(31,32)33)14-26(21)43(37,40)41/h7-10,13-14,17,19,27H,6,11-12,15-16,18H2,1-5H3,(H,38,39)/t19-,27?/m0/s1
InChIKeyNZXHLIMNWYMDCW-JDEXWRGDSA-N
MW622.71 g/mol
LogP5.77
Rot. Bonds10

About 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (PubChem CID 135122708) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
PubChem CID135122708
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
SMILESCCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C30H37F3N4O5S/c1-6-11-36-17-25(34-35-36)18-42-27(29(4,5)28(38)39)22-8-7-20(3)23(13-22)16-37-15-19(2)12-21-9-10-24(30(31,32)33)14-26(21)43(37,40)41/h7-10,13-14,17,19,27H,6,11-12,15-16,18H2,1-5H3,(H,38,39)/t19-,27?/m0/s1
InChIKeyNZXHLIMNWYMDCW-JDEXWRGDSA-N
XLogP5.77
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid with MolForge

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Related Compounds

US10144731, Example 200
CID 118170268
ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoate
CID 118188830
3-[3-[(4-Ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 123836584
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135122706
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135123014
2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135123015
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate
CID 135123432
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid
CID 135123497
(3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123567
(3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123568
3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123571
3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123572

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (CID 135122708) is 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is CCCn1cc(COC(c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The InChIKey is NZXHLIMNWYMDCW-JDEXWRGDSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-6-11-36-17-25(34-35-36)18-42-27(29(4,5)28(38)39)22-8-7-20(3)23(13-22)16-37-15-19(2)12-21-9-10-24(30(31,32)33)14-26(21)43(37,40)41/h7-10,13-14,17,19,27H,6,11-12,15-16,18H2,1-5H3,(H,38,39)/t19-,27?/m0/s1.
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid has a molecular weight of 622.71 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is sourced from PubChem (CID 135122708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).