(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]propanamide

C29H39F2N3O4 — CID 56928834

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]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C29H39F2N3O4/c1-4-5-8-22-10-11-34(29(22)37)19(2)28(36)33-26(15-21-12-23(30)16-24(31)13-21)27(35)18-32-17-20-7-6-9-25(14-20)38-3/h6-7,9,12-14,16,19,22,26-27,32,35H,4-5,8,10-11,15,17-18H2,1-3H3,(H,33,36)/t19-,22-,26-,27+/m0/s1
InChIKeyRYXMQHSUQKMLQC-ZYROZYFVSA-N
MW531.64 g/mol
LogP3.58
Rot. Bonds14

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]propanamide

(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]propanamide (PubChem CID 56928834) has the molecular formula C29H39F2N3O4 and a molecular weight of 531.64 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]propanamide.

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]propanamide
PubChem CID56928834
Molecular FormulaC29H39F2N3O4
Molecular Weight531.64 g/mol
Exact Mass531.29
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]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C29H39F2N3O4/c1-4-5-8-22-10-11-34(29(22)37)19(2)28(36)33-26(15-21-12-23(30)16-24(31)13-21)27(35)18-32-17-20-7-6-9-25(14-20)38-3/h6-7,9,12-14,16,19,22,26-27,32,35H,4-5,8,10-11,15,17-18H2,1-3H3,(H,33,36)/t19-,22-,26-,27+/m0/s1
InChIKeyRYXMQHSUQKMLQC-ZYROZYFVSA-N
XLogP3.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.58
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]propanamide?
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]propanamide (CID 56928834) 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]propanamide.
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]propanamide?
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]propanamide is CCCC[C@H]1CCN([C@@H](C)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]propanamide?
The InChIKey is RYXMQHSUQKMLQC-ZYROZYFVSA-N. The full InChI is InChI=1S/C29H39F2N3O4/c1-4-5-8-22-10-11-34(29(22)37)19(2)28(36)33-26(15-21-12-23(30)16-24(31)13-21)27(35)18-32-17-20-7-6-9-25(14-20)38-3/h6-7,9,12-14,16,19,22,26-27,32,35H,4-5,8,10-11,15,17-18H2,1-3H3,(H,33,36)/t19-,22-,26-,27+/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]propanamide?
(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]propanamide has a molecular weight of 531.64 g/mol, XLogP of 3.58, 14 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]propanamide is sourced from PubChem (CID 56928834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).