4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H34N6O7S — CID 18265880

IUPAC4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N6O7S/c1-39-10-9-18(23(35)31-20(25(37)38)11-15-5-3-2-4-6-15)29-24(36)19(12-16-13-27-14-28-16)30-22(34)17(26)7-8-21(32)33/h2-6,13-14,17-20H,7-12,26H2,1H3,(H,27,28)(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38)
InChIKeySITPXWLRUGVVQG-UHFFFAOYSA-N
MW562.65 g/mol
LogP-0.32
Rot. Bonds17

About 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265880) has the molecular formula C25H34N6O7S and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18265880
Molecular FormulaC25H34N6O7S
Molecular Weight562.65 g/mol
Exact Mass562.22
IUPAC Name4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N6O7S/c1-39-10-9-18(23(35)31-20(25(37)38)11-15-5-3-2-4-6-15)29-24(36)19(12-16-13-27-14-28-16)30-22(34)17(26)7-8-21(32)33/h2-6,13-14,17-20H,7-12,26H2,1H3,(H,27,28)(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38)
InChIKeySITPXWLRUGVVQG-UHFFFAOYSA-N
XLogP-0.32
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265875
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18311707
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 145455449
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18311307
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19955040
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
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265882
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19997115
5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479010
4-amino-5-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697830
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11157630
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18248767

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265880) is 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SITPXWLRUGVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O7S/c1-39-10-9-18(23(35)31-20(25(37)38)11-15-5-3-2-4-6-15)29-24(36)19(12-16-13-27-14-28-16)30-22(34)17(26)7-8-21(32)33/h2-6,13-14,17-20H,7-12,26H2,1H3,(H,27,28)(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38).
What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 562.65 g/mol, XLogP of -0.32, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).