(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid

C30H40N4O5S — CID 135124372

IUPAC(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
SMILESCCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C30H40N4O5S/c1-6-16-33-19-24(31-32-33)14-15-26(30(4,5)29(35)36)22-13-12-21(3)23(17-22)18-34-20-25(7-2)39-27-10-8-9-11-28(27)40(34,37)38/h8-13,17,19,25-26H,6-7,14-16,18,20H2,1-5H3,(H,35,36)/t25-,26-/m1/s1
InChIKeyNWQBKJXGWPIGHD-CLJLJLNGSA-N
MW568.74 g/mol
LogP5.19
Rot. Bonds11

About (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid

(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid (PubChem CID 135124372) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
PubChem CID135124372
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
SMILESCCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C30H40N4O5S/c1-6-16-33-19-24(31-32-33)14-15-26(30(4,5)29(35)36)22-13-12-21(3)23(17-22)18-34-20-25(7-2)39-27-10-8-9-11-28(27)40(34,37)38/h8-13,17,19,25-26H,6-7,14-16,18,20H2,1-5H3,(H,35,36)/t25-,26-/m1/s1
InChIKeyNWQBKJXGWPIGHD-CLJLJLNGSA-N
XLogP5.19
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid?
The IUPAC name of (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid (CID 135124372) is (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid?
The canonical SMILES for (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid is CCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1.
What is the InChIKey of (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid?
The InChIKey is NWQBKJXGWPIGHD-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-6-16-33-19-24(31-32-33)14-15-26(30(4,5)29(35)36)22-13-12-21(3)23(17-22)18-34-20-25(7-2)39-27-10-8-9-11-28(27)40(34,37)38/h8-13,17,19,25-26H,6-7,14-16,18,20H2,1-5H3,(H,35,36)/t25-,26-/m1/s1.
What are the key properties of (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid?
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid has a molecular weight of 568.74 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 135124372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).