(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

C25H29N3O5 — CID 88727937

IUPAC(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCON=C(CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-33-27-20(14-15-23(29)28-16-8-13-22(28)25(31)32)21(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,21-22H,8,13-17H2,1H3,(H,26,30)(H,31,32)/t21-,22+/m1/s1
InChIKeyNHBDHJFVKIHLAP-YADHBBJMSA-N
MW451.52 g/mol
LogP2.89
Rot. Bonds10

About (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88727937) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88727937
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCON=C(CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-33-27-20(14-15-23(29)28-16-8-13-22(28)25(31)32)21(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,21-22H,8,13-17H2,1H3,(H,26,30)(H,31,32)/t21-,22+/m1/s1
InChIKeyNHBDHJFVKIHLAP-YADHBBJMSA-N
XLogP2.89
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 70519767
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
(2S)-1-[(2R)-3-[[(1R)-1-benzamido-2-phenylethyl]-dihydroxysilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11328897
tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22809669
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 161392114

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (CID 88727937) is (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is CON=C(CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NHBDHJFVKIHLAP-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-33-27-20(14-15-23(29)28-16-8-13-22(28)25(31)32)21(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,21-22H,8,13-17H2,1H3,(H,26,30)(H,31,32)/t21-,22+/m1/s1.
What are the key properties of (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88727937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).