(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

C29H32N4O5S — CID 118170319

IUPAC(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
SMILESCOc1cc([C@@H](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+/m1/s1
InChIKeyHSPMCXSTLBKXFP-KOSHJBKYSA-N
MW548.67 g/mol
LogP4.28
Rot. Bonds7

About (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

(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 (PubChem CID 118170319) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118170319
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name(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
SMILESCOc1cc([C@@H](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+/m1/s1
InChIKeyHSPMCXSTLBKXFP-KOSHJBKYSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Cc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.
What is the InChIKey of (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?
The InChIKey is HSPMCXSTLBKXFP-KOSHJBKYSA-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+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118170319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).