(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide

C34H41F2N3O5 — CID 57403386

IUPAC(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
SMILESCOC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C34H41F2N3O5/c1-43-22-26-13-14-39(34(26)42)31(12-11-23-7-4-3-5-8-23)33(41)38-30(18-25-15-27(35)19-28(36)16-25)32(40)21-37-20-24-9-6-10-29(17-24)44-2/h3-10,15-17,19,26,30-32,37,40H,11-14,18,20-22H2,1-2H3,(H,38,41)/t26-,30+,31+,32-/m1/s1
InChIKeyLVFMRCNROUBZAJ-SSHYCOHZSA-N
MW609.71 g/mol
LogP3.65
Rot. Bonds16

About (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide

(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide (PubChem CID 57403386) has the molecular formula C34H41F2N3O5 and a molecular weight of 609.71 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
PubChem CID57403386
Molecular FormulaC34H41F2N3O5
Molecular Weight609.71 g/mol
Exact Mass609.30
IUPAC Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
SMILESCOC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C34H41F2N3O5/c1-43-22-26-13-14-39(34(26)42)31(12-11-23-7-4-3-5-8-23)33(41)38-30(18-25-15-27(35)19-28(36)16-25)32(40)21-37-20-24-9-6-10-29(17-24)44-2/h3-10,15-17,19,26,30-32,37,40H,11-14,18,20-22H2,1-2H3,(H,38,41)/t26-,30+,31+,32-/m1/s1
InChIKeyLVFMRCNROUBZAJ-SSHYCOHZSA-N
XLogP3.65
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide (CID 57403386) is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide is COC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
The InChIKey is LVFMRCNROUBZAJ-SSHYCOHZSA-N. The full InChI is InChI=1S/C34H41F2N3O5/c1-43-22-26-13-14-39(34(26)42)31(12-11-23-7-4-3-5-8-23)33(41)38-30(18-25-15-27(35)19-28(36)16-25)32(40)21-37-20-24-9-6-10-29(17-24)44-2/h3-10,15-17,19,26,30-32,37,40H,11-14,18,20-22H2,1-2H3,(H,38,41)/t26-,30+,31+,32-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide?
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide has a molecular weight of 609.71 g/mol, XLogP of 3.65, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide is sourced from PubChem (CID 57403386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).