N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide

C21H28N6O4 — CID 70044806

IUPACN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)NN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C21H28N6O4/c22-20(29)18(12-17-13-23-14-24-17)25-21(30)16(10-15-4-2-1-3-5-15)11-19(28)26-27-6-8-31-9-7-27/h1-5,13-14,16,18H,6-12H2,(H2,22,29)(H,23,24)(H,25,30)(H,26,28)
InChIKeyOOEYCTLASOIUIC-UHFFFAOYSA-N
MW428.49 g/mol
LogP-0.47
Rot. Bonds10

About N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide (PubChem CID 70044806) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide
PubChem CID70044806
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)NN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C21H28N6O4/c22-20(29)18(12-17-13-23-14-24-17)25-21(30)16(10-15-4-2-1-3-5-15)11-19(28)26-27-6-8-31-9-7-27/h1-5,13-14,16,18H,6-12H2,(H2,22,29)(H,23,24)(H,25,30)(H,26,28)
InChIKeyOOEYCTLASOIUIC-UHFFFAOYSA-N
XLogP-0.47
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
CID 88520782
(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70491233
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
CID 70044740
3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
CID 67934444
(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052825
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
CID 57225844
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657313

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide?
The IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide (CID 70044806) is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide.
What is the SMILES notation for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide?
The canonical SMILES for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide is NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)NN1CCOCC1)Cc1ccccc1.
What is the InChIKey of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide?
The InChIKey is OOEYCTLASOIUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c22-20(29)18(12-17-13-23-14-24-17)25-21(30)16(10-15-4-2-1-3-5-15)11-19(28)26-27-6-8-31-9-7-27/h1-5,13-14,16,18H,6-12H2,(H2,22,29)(H,23,24)(H,25,30)(H,26,28).
What are the key properties of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide?
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide has a molecular weight of 428.49 g/mol, XLogP of -0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide is sourced from PubChem (CID 70044806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).