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

C36H45F2N3O4 — CID 57391072

IUPAC(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
SMILESCCCC[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/C36H45F2N3O4/c1-3-4-12-28-16-17-41(36(28)44)33(15-14-25-9-6-5-7-10-25)35(43)40-32(21-27-18-29(37)22-30(38)19-27)34(42)24-39-23-26-11-8-13-31(20-26)45-2/h5-11,13,18-20,22,28,32-34,39,42H,3-4,12,14-17,21,23-24H2,1-2H3,(H,40,43)/t28-,32-,33-,34+/m0/s1
InChIKeyRZGMTOUZICFOSQ-JWDVHEBFSA-N
MW621.77 g/mol
LogP5.19
Rot. Bonds17

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

(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide (PubChem CID 57391072) has the molecular formula C36H45F2N3O4 and a molecular weight of 621.77 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
PubChem CID57391072
Molecular FormulaC36H45F2N3O4
Molecular Weight621.77 g/mol
Exact Mass621.34
IUPAC Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
SMILESCCCC[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/C36H45F2N3O4/c1-3-4-12-28-16-17-41(36(28)44)33(15-14-25-9-6-5-7-10-25)35(43)40-32(21-27-18-29(37)22-30(38)19-27)34(42)24-39-23-26-11-8-13-31(20-26)45-2/h5-11,13,18-20,22,28,32-34,39,42H,3-4,12,14-17,21,23-24H2,1-2H3,(H,40,43)/t28-,32-,33-,34+/m0/s1
InChIKeyRZGMTOUZICFOSQ-JWDVHEBFSA-N
XLogP5.19
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide (CID 57391072) is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide is CCCC[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)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?
The InChIKey is RZGMTOUZICFOSQ-JWDVHEBFSA-N. The full InChI is InChI=1S/C36H45F2N3O4/c1-3-4-12-28-16-17-41(36(28)44)33(15-14-25-9-6-5-7-10-25)35(43)40-32(21-27-18-29(37)22-30(38)19-27)34(42)24-39-23-26-11-8-13-31(20-26)45-2/h5-11,13,18-20,22,28,32-34,39,42H,3-4,12,14-17,21,23-24H2,1-2H3,(H,40,43)/t28-,32-,33-,34+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide has a molecular weight of 621.77 g/mol, XLogP of 5.19, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).