(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

C20H25N5O2 — CID 146035559

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1
InChIInChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
InChIKeyLOSWCWUZWRHVLI-SJORKVTESA-N
MW367.45 g/mol
LogP0.84
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 146035559) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID146035559
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1
InChIInChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
InChIKeyLOSWCWUZWRHVLI-SJORKVTESA-N
XLogP0.84
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 146035559) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LOSWCWUZWRHVLI-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146035559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).