(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

C19H23N5O4 — CID 137174966

IUPAC(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@H]2C[C@H](C(=O)O)N(CCCc3ccccc3)C2)nn1)NO
InChIInChI=1S/C19H23N5O4/c25-18(21-28)9-8-15-12-24(22-20-15)16-11-17(19(26)27)23(13-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16-17,28H,4,7,10-11,13H2,(H,21,25)(H,26,27)/b9-8+/t16-,17+/m0/s1
InChIKeyCBHBWPLADYZHRS-IBHATUTGSA-N
MW385.42 g/mol
LogP1.13
Rot. Bonds8

About (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 137174966) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID137174966
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(/C=C/c1cn([C@H]2C[C@H](C(=O)O)N(CCCc3ccccc3)C2)nn1)NO
InChIInChI=1S/C19H23N5O4/c25-18(21-28)9-8-15-12-24(22-20-15)16-11-17(19(26)27)23(13-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16-17,28H,4,7,10-11,13H2,(H,21,25)(H,26,27)/b9-8+/t16-,17+/m0/s1
InChIKeyCBHBWPLADYZHRS-IBHATUTGSA-N
XLogP1.13
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (CID 137174966) is (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is O=C(/C=C/c1cn([C@H]2C[C@H](C(=O)O)N(CCCc3ccccc3)C2)nn1)NO.
What is the InChIKey of (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CBHBWPLADYZHRS-IBHATUTGSA-N. The full InChI is InChI=1S/C19H23N5O4/c25-18(21-28)9-8-15-12-24(22-20-15)16-11-17(19(26)27)23(13-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16-17,28H,4,7,10-11,13H2,(H,21,25)(H,26,27)/b9-8+/t16-,17+/m0/s1.
What are the key properties of (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137174966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).