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

C29H32N4O5S — CID 158575521

IUPAC3-(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
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C29H32N4O5S/c1-18-11-21-7-5-6-8-27(21)39(36,37)33(16-18)17-23-12-20(10-9-19(23)2)24(15-28(34)35)22-13-25-29(26(14-22)38-4)32(3)31-30-25/h5-10,12-14,18,24H,11,15-17H2,1-4H3,(H,34,35)/t18-,24?/m0/s1
InChIKeyHSPMCXSTLBKXFP-VEXWJQHLSA-N
MW548.67 g/mol
LogP4.28
Rot. Bonds7

About 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

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 (PubChem CID 158575521) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158575521
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name3-(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
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C29H32N4O5S/c1-18-11-21-7-5-6-8-27(21)39(36,37)33(16-18)17-23-12-20(10-9-19(23)2)24(15-28(34)35)22-13-25-29(26(14-22)38-4)32(3)31-30-25/h5-10,12-14,18,24H,11,15-17H2,1-4H3,(H,34,35)/t18-,24?/m0/s1
InChIKeyHSPMCXSTLBKXFP-VEXWJQHLSA-N
XLogP4.28
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

KI-696
CID 118170767
US10144731, Example 57
CID 118169882
KI696 isomer
CID 118169940
US10144731, Example 14
CID 118170010
US10144731, Example 145
CID 118170044
US10144731, Example 13
CID 118170387
US10144731, Example 62
CID 118170433
US10144731, Example 1
CID 118188783
US10144731, Example 5
CID 122653346
US10144731, Example 4
CID 122653376
US10947252, Example 249
CID 146372161
US10947252, Example 251
CID 146399618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.
What is the InChIKey of 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?
The InChIKey is HSPMCXSTLBKXFP-VEXWJQHLSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-18-11-21-7-5-6-8-27(21)39(36,37)33(16-18)17-23-12-20(10-9-19(23)2)24(15-28(34)35)22-13-25-29(26(14-22)38-4)32(3)31-30-25/h5-10,12-14,18,24H,11,15-17H2,1-4H3,(H,34,35)/t18-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158575521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).