3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C27H35N7O7 — CID 18494046

IUPAC3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H35N7O7/c1-14(2)7-20(25(38)34-22(27(40)41)8-15-11-30-19-6-4-3-5-17(15)19)33-26(39)21(10-23(35)36)32-24(37)18(28)9-16-12-29-13-31-16/h3-6,11-14,18,20-22,30H,7-10,28H2,1-2H3,(H,29,31)(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)
InChIKeyCZTIRNHUBLWLKX-UHFFFAOYSA-N
MW569.62 g/mol
LogP0.06
Rot. Bonds15

About 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18494046) has the molecular formula C27H35N7O7 and a molecular weight of 569.62 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18494046
Molecular FormulaC27H35N7O7
Molecular Weight569.62 g/mol
Exact Mass569.26
IUPAC Name3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H35N7O7/c1-14(2)7-20(25(38)34-22(27(40)41)8-15-11-30-19-6-4-3-5-17(15)19)33-26(39)21(10-23(35)36)32-24(37)18(28)9-16-12-29-13-31-16/h3-6,11-14,18,20-22,30H,7-10,28H2,1-2H3,(H,29,31)(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)
InChIKeyCZTIRNHUBLWLKX-UHFFFAOYSA-N
XLogP0.06
TPSA232.39 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 50.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496978
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18499756
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494843
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493846
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18301200
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18499621
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18301340
2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18493486
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499754
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499574
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496181
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18499625

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18494046) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CZTIRNHUBLWLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O7/c1-14(2)7-20(25(38)34-22(27(40)41)8-15-11-30-19-6-4-3-5-17(15)19)33-26(39)21(10-23(35)36)32-24(37)18(28)9-16-12-29-13-31-16/h3-6,11-14,18,20-22,30H,7-10,28H2,1-2H3,(H,29,31)(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41).
What are the key properties of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 569.62 g/mol, XLogP of 0.06, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18494046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).