2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C29H35N5O6 — CID 13131496

IUPAC2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-19(2)13-25(28(37)38)33-27(36)24(15-22-16-30-18-31-22)32-26(35)23(14-20-9-5-3-6-10-20)34-29(39)40-17-21-11-7-4-8-12-21/h3-12,16,18-19,23-25H,13-15,17H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,34,39)(H,37,38)
InChIKeyBOMYCHBQXOKSLT-UHFFFAOYSA-N
MW549.63 g/mol
LogP2.59
Rot. Bonds14

About 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 13131496) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID13131496
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-19(2)13-25(28(37)38)33-27(36)24(15-22-16-30-18-31-22)32-26(35)23(14-20-9-5-3-6-10-20)34-29(39)40-17-21-11-7-4-8-12-21/h3-12,16,18-19,23-25H,13-15,17H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,34,39)(H,37,38)
InChIKeyBOMYCHBQXOKSLT-UHFFFAOYSA-N
XLogP2.59
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
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
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22697950
benzyl N-[(2S)-1-[[(2S,4S)-4-[(1S)-2-amino-1,2-dihydroxyethyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70520621
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18257945
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265841
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18305741

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 13131496) is 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is BOMYCHBQXOKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-19(2)13-25(28(37)38)33-27(36)24(15-22-16-30-18-31-22)32-26(35)23(14-20-9-5-3-6-10-20)34-29(39)40-17-21-11-7-4-8-12-21/h3-12,16,18-19,23-25H,13-15,17H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 549.63 g/mol, XLogP of 2.59, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 13131496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).