(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid

C18H25N3O5 — CID 149437590

IUPAC(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O5/c19-13(16(22)21-10-4-7-15(21)17(23)24)8-9-14(20)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,19-20H2,(H,23,24)/t13-,14?,15-/m0/s1
InChIKeyHTMZBXWCBBETIY-LWEDLAQUSA-N
MW363.41 g/mol
LogP0.24
Rot. Bonds8

About (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 149437590) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID149437590
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O5/c19-13(16(22)21-10-4-7-15(21)17(23)24)8-9-14(20)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,19-20H2,(H,23,24)/t13-,14?,15-/m0/s1
InChIKeyHTMZBXWCBBETIY-LWEDLAQUSA-N
XLogP0.24
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 18642142
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11218768

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid (CID 149437590) is (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid is NC(CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HTMZBXWCBBETIY-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H25N3O5/c19-13(16(22)21-10-4-7-15(21)17(23)24)8-9-14(20)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,19-20H2,(H,23,24)/t13-,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 149437590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).