(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide

C26H38F2N4O5 — CID 57401559

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIInChI=1S/C26H38F2N4O5/c1-5-14(2)26(31-16(4)33)6-7-32(25(26)37)15(3)24(36)30-22(23(35)21-12-20(34)13-29-21)10-17-8-18(27)11-19(28)9-17/h8-9,11,14-15,20-23,29,34-35H,5-7,10,12-13H2,1-4H3,(H,30,36)(H,31,33)/t14?,15-,20-,21+,22-,23+,26-/m0/s1
InChIKeyQPTJRBQKRLMQEY-YNVDWLBKSA-N
MW524.61 g/mol
LogP0.62
Rot. Bonds10

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide (PubChem CID 57401559) has the molecular formula C26H38F2N4O5 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide
PubChem CID57401559
Molecular FormulaC26H38F2N4O5
Molecular Weight524.61 g/mol
Exact Mass524.28
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIInChI=1S/C26H38F2N4O5/c1-5-14(2)26(31-16(4)33)6-7-32(25(26)37)15(3)24(36)30-22(23(35)21-12-20(34)13-29-21)10-17-8-18(27)11-19(28)9-17/h8-9,11,14-15,20-23,29,34-35H,5-7,10,12-13H2,1-4H3,(H,30,36)(H,31,33)/t14?,15-,20-,21+,22-,23+,26-/m0/s1
InChIKeyQPTJRBQKRLMQEY-YNVDWLBKSA-N
XLogP0.62
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide (CID 57401559) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide is CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide?
The InChIKey is QPTJRBQKRLMQEY-YNVDWLBKSA-N. The full InChI is InChI=1S/C26H38F2N4O5/c1-5-14(2)26(31-16(4)33)6-7-32(25(26)37)15(3)24(36)30-22(23(35)21-12-20(34)13-29-21)10-17-8-18(27)11-19(28)9-17/h8-9,11,14-15,20-23,29,34-35H,5-7,10,12-13H2,1-4H3,(H,30,36)(H,31,33)/t14?,15-,20-,21+,22-,23+,26-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide?
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide has a molecular weight of 524.61 g/mol, XLogP of 0.62, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]propanamide is sourced from PubChem (CID 57401559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).