N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide

C24H35N5O6 — CID 70044740

IUPACN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
SMILESCOCCOCOCCN(C)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-29(8-9-34-17-35-11-10-33-2)22(30)13-19(12-18-6-4-3-5-7-18)24(32)28-21(23(25)31)14-20-15-26-16-27-20/h3-7,15-16,19,21H,8-14,17H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)
InChIKeyRLZBYKMSPNGCER-UHFFFAOYSA-N
MW489.57 g/mol
LogP0.27
Rot. Bonds17

About N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide (PubChem CID 70044740) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
PubChem CID70044740
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
SMILESCOCCOCOCCN(C)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-29(8-9-34-17-35-11-10-33-2)22(30)13-19(12-18-6-4-3-5-7-18)24(32)28-21(23(25)31)14-20-15-26-16-27-20/h3-7,15-16,19,21H,8-14,17H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)
InChIKeyRLZBYKMSPNGCER-UHFFFAOYSA-N
XLogP0.27
TPSA148.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
CID 88520782
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
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide
CID 70044806
benzyl (2R)-2-[2-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-2-oxoethyl]-4-methylpentanoate
CID 54439717
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052825
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)
CID 67330986
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide?
The IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide (CID 70044740) is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide.
What is the SMILES notation for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide?
The canonical SMILES for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide is COCCOCOCCN(C)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide?
The InChIKey is RLZBYKMSPNGCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-29(8-9-34-17-35-11-10-33-2)22(30)13-19(12-18-6-4-3-5-7-18)24(32)28-21(23(25)31)14-20-15-26-16-27-20/h3-7,15-16,19,21H,8-14,17H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32).
What are the key properties of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide?
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide has a molecular weight of 489.57 g/mol, XLogP of 0.27, 17 rotatable bonds, 3 hydrogen bond donors, and 7 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'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 70044740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).