(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid

C25H33N5O5 — CID 70464744

IUPAC(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCCCNc1ncccn1)C(=O)[C@@]1(C(=O)O)CCCN1C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C25H33N5O5/c26-19(10-4-5-14-27-24-28-15-7-16-29-24)21(31)25(23(34)35)13-6-17-30(25)20(22(32)33)12-11-18-8-2-1-3-9-18/h1-3,7-9,15-16,19-20H,4-6,10-14,17,26H2,(H,32,33)(H,34,35)(H,27,28,29)/t19-,20?,25+/m0/s1
InChIKeyKZIKGPZYQGQZPM-GLCHINNNSA-N
MW483.57 g/mol
LogP1.96
Rot. Bonds14

About (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid

(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 70464744) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID70464744
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCCCNc1ncccn1)C(=O)[C@@]1(C(=O)O)CCCN1C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C25H33N5O5/c26-19(10-4-5-14-27-24-28-15-7-16-29-24)21(31)25(23(34)35)13-6-17-30(25)20(22(32)33)12-11-18-8-2-1-3-9-18/h1-3,7-9,15-16,19-20H,4-6,10-14,17,26H2,(H,32,33)(H,34,35)(H,27,28,29)/t19-,20?,25+/m0/s1
InChIKeyKZIKGPZYQGQZPM-GLCHINNNSA-N
XLogP1.96
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid (CID 70464744) is (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid is N[C@@H](CCCCNc1ncccn1)C(=O)[C@@]1(C(=O)O)CCCN1C(CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KZIKGPZYQGQZPM-GLCHINNNSA-N. The full InChI is InChI=1S/C25H33N5O5/c26-19(10-4-5-14-27-24-28-15-7-16-29-24)21(31)25(23(34)35)13-6-17-30(25)20(22(32)33)12-11-18-8-2-1-3-9-18/h1-3,7-9,15-16,19-20H,4-6,10-14,17,26H2,(H,32,33)(H,34,35)(H,27,28,29)/t19-,20?,25+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid?
(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 1.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70464744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).