(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide

C28H37F2N3O4 — CID 57403388

IUPAC(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1
InChIInChI=1S/C28H37F2N3O4/c1-17(2)24-8-9-33(28(24)36)18(3)27(35)32-25(13-20-10-21(29)14-22(30)11-20)26(34)16-31-15-19-6-5-7-23(12-19)37-4/h5-7,10-12,14,17-18,24-26,31,34H,8-9,13,15-16H2,1-4H3,(H,32,35)/t18-,24+,25-,26+/m0/s1
InChIKeyUQKUYECLNCZEAK-YSQWDHOWSA-N
MW517.62 g/mol
LogP3.04
Rot. Bonds12

About (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide

(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide (PubChem CID 57403388) has the molecular formula C28H37F2N3O4 and a molecular weight of 517.62 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)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide
PubChem CID57403388
Molecular FormulaC28H37F2N3O4
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Name(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1
InChIInChI=1S/C28H37F2N3O4/c1-17(2)24-8-9-33(28(24)36)18(3)27(35)32-25(13-20-10-21(29)14-22(30)11-20)26(34)16-31-15-19-6-5-7-23(12-19)37-4/h5-7,10-12,14,17-18,24-26,31,34H,8-9,13,15-16H2,1-4H3,(H,32,35)/t18-,24+,25-,26+/m0/s1
InChIKeyUQKUYECLNCZEAK-YSQWDHOWSA-N
XLogP3.04
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide (CID 57403388) is (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide.
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)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide?
The InChIKey is UQKUYECLNCZEAK-YSQWDHOWSA-N. The full InChI is InChI=1S/C28H37F2N3O4/c1-17(2)24-8-9-33(28(24)36)18(3)27(35)32-25(13-20-10-21(29)14-22(30)11-20)26(34)16-31-15-19-6-5-7-23(12-19)37-4/h5-7,10-12,14,17-18,24-26,31,34H,8-9,13,15-16H2,1-4H3,(H,32,35)/t18-,24+,25-,26+/m0/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)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide?
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide has a molecular weight of 517.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanamide is sourced from PubChem (CID 57403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).