3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C31H39N5O4S — CID 122653183

IUPAC3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1CC(C)Cc2cc(CCCN)ccc2S1(O)O
InChIInChI=1S/C31H39N5O4S/c1-20-13-25-14-22(5-4-12-32)7-11-30(25)41(39,40)36(18-20)19-26-15-23(8-6-21(26)2)27(17-31(37)38)24-9-10-29-28(16-24)33-34-35(29)3/h6-11,14-16,20,27,39-40H,4-5,12-13,17-19,32H2,1-3H3,(H,37,38)
InChIKeySNYIKMIIMNANOW-UHFFFAOYSA-N
MW577.75 g/mol
LogP5.49
Rot. Bonds9

About 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 122653183) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID122653183
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Name3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1CC(C)Cc2cc(CCCN)ccc2S1(O)O
InChIInChI=1S/C31H39N5O4S/c1-20-13-25-14-22(5-4-12-32)7-11-30(25)41(39,40)36(18-20)19-26-15-23(8-6-21(26)2)27(17-31(37)38)24-9-10-29-28(16-24)33-34-35(29)3/h6-11,14-16,20,27,39-40H,4-5,12-13,17-19,32H2,1-3H3,(H,37,38)
InChIKeySNYIKMIIMNANOW-UHFFFAOYSA-N
XLogP5.49
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Related Compounds

(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118170762
(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170319
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 158575521
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
3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118188875
3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 122653222
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 118170302
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135124013
ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate
CID 118170514
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid
CID 118188776
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 135123756
(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 167095769

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 122653183) is 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1CC(C)Cc2cc(CCCN)ccc2S1(O)O.
What is the InChIKey of 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is SNYIKMIIMNANOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-20-13-25-14-22(5-4-12-32)7-11-30(25)41(39,40)36(18-20)19-26-15-23(8-6-21(26)2)27(17-31(37)38)24-9-10-29-28(16-24)33-34-35(29)3/h6-11,14-16,20,27,39-40H,4-5,12-13,17-19,32H2,1-3H3,(H,37,38).
What are the key properties of 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 577.75 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 122653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).