(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid

C28H32N2O7S2 — CID 164563574

IUPAC(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](c3cc(OC)c(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C28H32N2O7S2/c1-6-21-15-30(39(34,35)25-13-29-10-9-22(25)37-21)14-20-11-19(8-7-16(20)2)26(17(3)28(32)33)24-12-23(36-5)27(38-24)18(4)31/h7-13,17,21,26H,6,14-15H2,1-5H3,(H,32,33)/t17-,21+,26+/m0/s1
InChIKeySHAOWROXFYKASP-JHACJNOPSA-N
MW572.71 g/mol
LogP4.88
Rot. Bonds9

About (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid

(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (PubChem CID 164563574) has the molecular formula C28H32N2O7S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
PubChem CID164563574
Molecular FormulaC28H32N2O7S2
Molecular Weight572.71 g/mol
Exact Mass572.17
IUPAC Name(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](c3cc(OC)c(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C28H32N2O7S2/c1-6-21-15-30(39(34,35)25-13-29-10-9-22(25)37-21)14-20-11-19(8-7-16(20)2)26(17(3)28(32)33)24-12-23(36-5)27(38-24)18(4)31/h7-13,17,21,26H,6,14-15H2,1-5H3,(H,32,33)/t17-,21+,26+/m0/s1
InChIKeySHAOWROXFYKASP-JHACJNOPSA-N
XLogP4.88
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (CID 164563574) is (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid is CC[C@@H]1CN(Cc2cc([C@H](c3cc(OC)c(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The InChIKey is SHAOWROXFYKASP-JHACJNOPSA-N. The full InChI is InChI=1S/C28H32N2O7S2/c1-6-21-15-30(39(34,35)25-13-29-10-9-22(25)37-21)14-20-11-19(8-7-16(20)2)26(17(3)28(32)33)24-12-23(36-5)27(38-24)18(4)31/h7-13,17,21,26H,6,14-15H2,1-5H3,(H,32,33)/t17-,21+,26+/m0/s1.
What are the key properties of (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid has a molecular weight of 572.71 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 164563574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).