2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide

C23H33N5O3 — CID 20680272

IUPAC2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide
SMILESCCC(C)(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)C(Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C23H33N5O3/c1-6-23(4,5)27-21(30)16(2)28(14-18-10-8-7-9-11-18)22(31)20(26-17(3)29)12-19-13-24-15-25-19/h7-11,13,15-16,20H,6,12,14H2,1-5H3,(H,24,25)(H,26,29)(H,27,30)
InChIKeyLIIWPQOXYWMBJL-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.18
Rot. Bonds10

About 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide

2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide (PubChem CID 20680272) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide
PubChem CID20680272
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide
SMILESCCC(C)(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)C(Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C23H33N5O3/c1-6-23(4,5)27-21(30)16(2)28(14-18-10-8-7-9-11-18)22(31)20(26-17(3)29)12-19-13-24-15-25-19/h7-11,13,15-16,20H,6,12,14H2,1-5H3,(H,24,25)(H,26,29)(H,27,30)
InChIKeyLIIWPQOXYWMBJL-UHFFFAOYSA-N
XLogP2.18
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877
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-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide
CID 46988036
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 134250516
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 21056271
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide?
The IUPAC name of 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide (CID 20680272) is 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide is CCC(C)(C)NC(=O)C(C)N(Cc1ccccc1)C(=O)C(Cc1cnc[nH]1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide?
The InChIKey is LIIWPQOXYWMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-6-23(4,5)27-21(30)16(2)28(14-18-10-8-7-9-11-18)22(31)20(26-17(3)29)12-19-13-24-15-25-19/h7-11,13,15-16,20H,6,12,14H2,1-5H3,(H,24,25)(H,26,29)(H,27,30).
What are the key properties of 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide?
2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 20680272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).