4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid

C23H29N5O7 — CID 22094338

IUPAC4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)C1=NCC=N1
InChIInChI=1S/C23H29N5O7/c1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20/h4-9,13-14,16,18H,10-12H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30)
InChIKeyCKWQVQGZLKAPRC-UHFFFAOYSA-N
MW487.51 g/mol
LogP0.45
Rot. Bonds12

About 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 22094338) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID22094338
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)C1=NCC=N1
InChIInChI=1S/C23H29N5O7/c1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20/h4-9,13-14,16,18H,10-12H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30)
InChIKeyCKWQVQGZLKAPRC-UHFFFAOYSA-N
XLogP0.45
TPSA175.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59901761
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid
CID 54482155
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87239696
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
CID 18354252

Frequently Asked Questions

What is the IUPAC name of 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 22094338) is 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)C1=NCC=N1.
What is the InChIKey of 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is CKWQVQGZLKAPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20/h4-9,13-14,16,18H,10-12H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30).
What are the key properties of 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid?
4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 487.51 g/mol, XLogP of 0.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22094338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).