(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C26H27ClN4O5S2 — CID 146408248

IUPAC(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c(Cl)s3)ccc21
InChIInChI=1S/C26H27ClN4O5S2/c1-4-31-20-10-9-18(16(3)25(20)28-29-31)19(12-24(32)33)22-11-17(26(27)37-22)14-30-13-15(2)36-21-7-5-6-8-23(21)38(30,34)35/h5-11,15,19H,4,12-14H2,1-3H3,(H,32,33)/t15-,19-/m1/s1
InChIKeyQEHMQKLSDDADOK-DNVCBOLYSA-N
MW575.11 g/mol
LogP5.05
Rot. Bonds7

About (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146408248) has the molecular formula C26H27ClN4O5S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146408248
Molecular FormulaC26H27ClN4O5S2
Molecular Weight575.11 g/mol
Exact Mass574.11
IUPAC Name(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c(Cl)s3)ccc21
InChIInChI=1S/C26H27ClN4O5S2/c1-4-31-20-10-9-18(16(3)25(20)28-29-31)19(12-24(32)33)22-11-17(26(27)37-22)14-30-13-15(2)36-21-7-5-6-8-23(21)38(30,34)35/h5-11,15,19H,4,12-14H2,1-3H3,(H,32,33)/t15-,19-/m1/s1
InChIKeyQEHMQKLSDDADOK-DNVCBOLYSA-N
XLogP5.05
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146403307
3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135123305
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403277
N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
CID 135123826
2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135123800
3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135124193
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170661
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
benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 159736903
methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
CID 149498163
methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 135124599

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146408248) is (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c(Cl)s3)ccc21.
What is the InChIKey of (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is QEHMQKLSDDADOK-DNVCBOLYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S2/c1-4-31-20-10-9-18(16(3)25(20)28-29-31)19(12-24(32)33)22-11-17(26(27)37-22)14-30-13-15(2)36-21-7-5-6-8-23(21)38(30,34)35/h5-11,15,19H,4,12-14H2,1-3H3,(H,32,33)/t15-,19-/m1/s1.
What are the key properties of (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 575.11 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-chloro-4-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146408248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).