ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate

C46H54N4O8 — CID 160779944

IUPACethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CO)CCc1cnc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(C5CC5)c(CN[C@@H](CO)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C46H54N4O8/c1-5-57-45(55)33(25-51)18-17-32-22-48-41(21-37(32)29-13-14-29)44(54)50-39-12-8-11-36(28(39)4)35-10-7-9-31(27(35)3)19-43(53)40-20-38(30-15-16-30)34(23-47-40)24-49-42(26-52)46(56)58-6-2/h7-12,20-23,29-30,33,42,49,51-52H,5-6,13-19,24-26H2,1-4H3,(H,50,54)/t33?,42-/m0/s1
InChIKeySALCHXPDQUROPA-GIFUMKLYSA-N
MW790.96 g/mol
LogP6.31
Rot. Bonds20

About ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate

ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate (PubChem CID 160779944) has the molecular formula C46H54N4O8 and a molecular weight of 790.96 g/mol. Its IUPAC name is ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
PubChem CID160779944
Molecular FormulaC46H54N4O8
Molecular Weight790.96 g/mol
Exact Mass790.39
IUPAC Nameethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CO)CCc1cnc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(C5CC5)c(CN[C@@H](CO)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C46H54N4O8/c1-5-57-45(55)33(25-51)18-17-32-22-48-41(21-37(32)29-13-14-29)44(54)50-39-12-8-11-36(28(39)4)35-10-7-9-31(27(35)3)19-43(53)40-20-38(30-15-16-30)34(23-47-40)24-49-42(26-52)46(56)58-6-2/h7-12,20-23,29-30,33,42,49,51-52H,5-6,13-19,24-26H2,1-4H3,(H,50,54)/t33?,42-/m0/s1
InChIKeySALCHXPDQUROPA-GIFUMKLYSA-N
XLogP6.31
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate?
The IUPAC name of ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate (CID 160779944) is ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate.
What is the SMILES notation for ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate?
The canonical SMILES for ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate is CCOC(=O)C(CO)CCc1cnc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(C5CC5)c(CN[C@@H](CO)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1.
What is the InChIKey of ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate?
The InChIKey is SALCHXPDQUROPA-GIFUMKLYSA-N. The full InChI is InChI=1S/C46H54N4O8/c1-5-57-45(55)33(25-51)18-17-32-22-48-41(21-37(32)29-13-14-29)44(54)50-39-12-8-11-36(28(39)4)35-10-7-9-31(27(35)3)19-43(53)40-20-38(30-15-16-30)34(23-47-40)24-49-42(26-52)46(56)58-6-2/h7-12,20-23,29-30,33,42,49,51-52H,5-6,13-19,24-26H2,1-4H3,(H,50,54)/t33?,42-/m0/s1.
What are the key properties of ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate?
ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate has a molecular weight of 790.96 g/mol, XLogP of 6.31, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 160779944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).