(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide

C24H28N4O2 — CID 167606021

IUPAC(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C24H28N4O2/c1-16(28-24(30)21(25)11-8-17-5-3-2-4-6-17)22(29)12-9-18-7-10-20-19(15-18)13-14-27-23(20)26/h2-7,10,13-16,21H,8-9,11-12,25H2,1H3,(H2,26,27)(H,28,30)/t16-,21+/m0/s1
InChIKeyAVIWEEAURBKDEF-HRAATJIYSA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide (PubChem CID 167606021) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
PubChem CID167606021
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C24H28N4O2/c1-16(28-24(30)21(25)11-8-17-5-3-2-4-6-17)22(29)12-9-18-7-10-20-19(15-18)13-14-27-23(20)26/h2-7,10,13-16,21H,8-9,11-12,25H2,1H3,(H2,26,27)(H,28,30)/t16-,21+/m0/s1
InChIKeyAVIWEEAURBKDEF-HRAATJIYSA-N
XLogP2.78
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide (CID 167606021) is (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The InChIKey is AVIWEEAURBKDEF-HRAATJIYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(28-24(30)21(25)11-8-17-5-3-2-4-6-17)22(29)12-9-18-7-10-20-19(15-18)13-14-27-23(20)26/h2-7,10,13-16,21H,8-9,11-12,25H2,1H3,(H2,26,27)(H,28,30)/t16-,21+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide has a molecular weight of 404.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 167606021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).