(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide

C29H38F2N4O4 — CID 57394700

IUPAC(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCC(C)C[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C29H38F2N4O4/c1-17(2)10-20-7-9-35(29(20)38)18(3)28(37)34-25(13-19-11-21(30)14-22(31)12-19)27(36)24-15-23(16-33-24)39-26-6-4-5-8-32-26/h4-6,8,11-12,14,17-18,20,23-25,27,33,36H,7,9-10,13,15-16H2,1-3H3,(H,34,37)/t18-,20+,23+,24+,25-,27+/m0/s1
InChIKeyOMRUCWQDVCCDPB-OLPGIOPVSA-N
MW544.64 g/mol
LogP2.84
Rot. Bonds11

About (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide

(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (PubChem CID 57394700) has the molecular formula C29H38F2N4O4 and a molecular weight of 544.64 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
PubChem CID57394700
Molecular FormulaC29H38F2N4O4
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Name(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
SMILESCC(C)C[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C29H38F2N4O4/c1-17(2)10-20-7-9-35(29(20)38)18(3)28(37)34-25(13-19-11-21(30)14-22(31)12-19)27(36)24-15-23(16-33-24)39-26-6-4-5-8-32-26/h4-6,8,11-12,14,17-18,20,23-25,27,33,36H,7,9-10,13,15-16H2,1-3H3,(H,34,37)/t18-,20+,23+,24+,25-,27+/m0/s1
InChIKeyOMRUCWQDVCCDPB-OLPGIOPVSA-N
XLogP2.84
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-3-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11621744
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11650532
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-2-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 57391182
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 71201939
trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 71201953
(S)-2-[(1-Methyl-5-oxo-2-pyridin-3-yl-pyrrolidine-3-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 12042482
(3S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 44455573
(3S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 44455602
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 57398246
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
CID 57401671
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(pyridin-3-ylmethoxy)pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 57401672
3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide
CID 91668735

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide (CID 57394700) is (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is CC(C)C[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O.
What is the InChIKey of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
The InChIKey is OMRUCWQDVCCDPB-OLPGIOPVSA-N. The full InChI is InChI=1S/C29H38F2N4O4/c1-17(2)10-20-7-9-35(29(20)38)18(3)28(37)34-25(13-19-11-21(30)14-22(31)12-19)27(36)24-15-23(16-33-24)39-26-6-4-5-8-32-26/h4-6,8,11-12,14,17-18,20,23-25,27,33,36H,7,9-10,13,15-16H2,1-3H3,(H,34,37)/t18-,20+,23+,24+,25-,27+/m0/s1.
What are the key properties of (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide?
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide has a molecular weight of 544.64 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 57394700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).