(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide

C19H21N5O5 — CID 25143118

IUPAC(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C19H21N5O5/c20-15(19(26)23-9-1-2-16(23)18(21)25)10-12-3-6-14(7-4-12)29-17-8-5-13(11-22-17)24(27)28/h3-8,11,15-16H,1-2,9-10,20H2,(H2,21,25)/t15-,16-/m0/s1
InChIKeyIMVNFJGYPLOJOR-HOTGVXAUSA-N
MW399.41 g/mol
LogP1.13
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 25143118) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
PubChem CID25143118
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C19H21N5O5/c20-15(19(26)23-9-1-2-16(23)18(21)25)10-12-3-6-14(7-4-12)29-17-8-5-13(11-22-17)24(27)28/h3-8,11,15-16H,1-2,9-10,20H2,(H2,21,25)/t15-,16-/m0/s1
InChIKeyIMVNFJGYPLOJOR-HOTGVXAUSA-N
XLogP1.13
TPSA154.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71408952
(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 25142981
2-amino-N-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide
CID 70302129
tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 70304712
(2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 25143393
1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
CID 142076307
2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 14607693
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide (CID 25143118) is (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is IMVNFJGYPLOJOR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21N5O5/c20-15(19(26)23-9-1-2-16(23)18(21)25)10-12-3-6-14(7-4-12)29-17-8-5-13(11-22-17)24(27)28/h3-8,11,15-16H,1-2,9-10,20H2,(H2,21,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25143118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).