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

C35H43N5O6S — CID 135123800

IUPAC2-[[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
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)NC(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C35H43N5O6S/c1-8-26-20-39(47(44,45)30-13-11-10-12-29(30)46-26)19-25-18-24(15-14-21(25)3)31(35(6,7)34(43)36-23(5)33(41)42)27-16-17-28-32(22(27)4)37-38-40(28)9-2/h10-18,23,26,31H,8-9,19-20H2,1-7H3,(H,36,43)(H,41,42)/t23?,26-,31?/m1/s1
InChIKeyKUSSTEFCNPANAE-HBAHMMHKSA-N
MW661.83 g/mol
LogP5.18
Rot. Bonds10

About 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

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 (PubChem CID 135123800) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID135123800
Molecular FormulaC35H43N5O6S
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Name2-[[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
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)NC(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C35H43N5O6S/c1-8-26-20-39(47(44,45)30-13-11-10-12-29(30)46-26)19-25-18-24(15-14-21(25)3)31(35(6,7)34(43)36-23(5)33(41)42)27-16-17-28-32(22(27)4)37-38-40(28)9-2/h10-18,23,26,31H,8-9,19-20H2,1-7H3,(H,36,43)(H,41,42)/t23?,26-,31?/m1/s1
InChIKeyKUSSTEFCNPANAE-HBAHMMHKSA-N
XLogP5.18
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)NC(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 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?
The InChIKey is KUSSTEFCNPANAE-HBAHMMHKSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-8-26-20-39(47(44,45)30-13-11-10-12-29(30)46-26)19-25-18-24(15-14-21(25)3)31(35(6,7)34(43)36-23(5)33(41)42)27-16-17-28-32(22(27)4)37-38-40(28)9-2/h10-18,23,26,31H,8-9,19-20H2,1-7H3,(H,36,43)(H,41,42)/t23?,26-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 661.83 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135123800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).