(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

C21H26N4O7 — CID 87530023

IUPAC(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H26N4O7/c26-18(22-31)16-9-15(32-21(30)23-7-3-4-8-23)12-25(20(28)29)17(16)19(27)24-10-13-5-1-2-6-14(13)11-24/h1-2,5-6,15-17,31H,3-4,7-12H2,(H,22,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyOIDNRLFEKBOVEA-ULQDDVLXSA-N
MW446.46 g/mol
LogP1.00
Rot. Bonds3

About (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (PubChem CID 87530023) has the molecular formula C21H26N4O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
PubChem CID87530023
Molecular FormulaC21H26N4O7
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Name(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H26N4O7/c26-18(22-31)16-9-15(32-21(30)23-7-3-4-8-23)12-25(20(28)29)17(16)19(27)24-10-13-5-1-2-6-14(13)11-24/h1-2,5-6,15-17,31H,3-4,7-12H2,(H,22,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyOIDNRLFEKBOVEA-ULQDDVLXSA-N
XLogP1.00
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The IUPAC name of (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (CID 87530023) is (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN(C(=O)O)[C@@H]1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
The InChIKey is OIDNRLFEKBOVEA-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H26N4O7/c26-18(22-31)16-9-15(32-21(30)23-7-3-4-8-23)12-25(20(28)29)17(16)19(27)24-10-13-5-1-2-6-14(13)11-24/h1-2,5-6,15-17,31H,3-4,7-12H2,(H,22,26)(H,28,29)/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?
(2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-(1,3-dihydroisoindole-2-carbonyl)-3-(hydroxycarbamoyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 87530023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).