(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid

C27H37N5O5 — CID 70465634

IUPAC(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N1CCC[C@]1(C(=O)O)C(=O)[C@@H](N)CCCCNc1ncccn1
InChIInChI=1S/C27H37N5O5/c1-2-37-24(34)22(14-13-20-10-4-3-5-11-20)32-19-8-15-27(32,25(35)36)23(33)21(28)12-6-7-16-29-26-30-17-9-18-31-26/h3-5,9-11,17-18,21-22H,2,6-8,12-16,19,28H2,1H3,(H,35,36)(H,29,30,31)/t21-,22?,27+/m0/s1
InChIKeyKWCNDQMVWIMHBJ-IOAOJOEPSA-N
MW511.62 g/mol
LogP2.44
Rot. Bonds15

About (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid

(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 70465634) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID70465634
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC Name(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N1CCC[C@]1(C(=O)O)C(=O)[C@@H](N)CCCCNc1ncccn1
InChIInChI=1S/C27H37N5O5/c1-2-37-24(34)22(14-13-20-10-4-3-5-11-20)32-19-8-15-27(32,25(35)36)23(33)21(28)12-6-7-16-29-26-30-17-9-18-31-26/h3-5,9-11,17-18,21-22H,2,6-8,12-16,19,28H2,1H3,(H,35,36)(H,29,30,31)/t21-,22?,27+/m0/s1
InChIKeyKWCNDQMVWIMHBJ-IOAOJOEPSA-N
XLogP2.44
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid (CID 70465634) is (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N1CCC[C@]1(C(=O)O)C(=O)[C@@H](N)CCCCNc1ncccn1.
What is the InChIKey of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is KWCNDQMVWIMHBJ-IOAOJOEPSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-2-37-24(34)22(14-13-20-10-4-3-5-11-20)32-19-8-15-27(32,25(35)36)23(33)21(28)12-6-7-16-29-26-30-17-9-18-31-26/h3-5,9-11,17-18,21-22H,2,6-8,12-16,19,28H2,1H3,(H,35,36)(H,29,30,31)/t21-,22?,27+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid?
(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 2.44, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-ethoxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70465634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).