(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C25H36F2N4O5 — CID 23586192

IUPAC(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H36F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)30-22(34)19-11-8-14-31(19)23(35)16(3)29-17(4)32/h5-7,9-10,15-16,19-21,33H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34)/t16-,19-,20-,21-/m0/s1
InChIKeyBPMZCRLIQGUKDU-FIRPJDEBSA-N
MW510.58 g/mol
LogP1.00
Rot. Bonds11

About (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 23586192) has the molecular formula C25H36F2N4O5 and a molecular weight of 510.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID23586192
Molecular FormulaC25H36F2N4O5
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC Name(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H36F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)30-22(34)19-11-8-14-31(19)23(35)16(3)29-17(4)32/h5-7,9-10,15-16,19-21,33H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34)/t16-,19-,20-,21-/m0/s1
InChIKeyBPMZCRLIQGUKDU-FIRPJDEBSA-N
XLogP1.00
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 23586192) is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is BPMZCRLIQGUKDU-FIRPJDEBSA-N. The full InChI is InChI=1S/C25H36F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)30-22(34)19-11-8-14-31(19)23(35)16(3)29-17(4)32/h5-7,9-10,15-16,19-21,33H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34)/t16-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 1.00, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).