2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C23H29N7O5 — CID 18492647

IUPAC2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H29N7O5/c1-12(29-22(33)17(24)8-15-10-25-11-27-15)20(31)28-13(2)21(32)30-19(23(34)35)7-14-9-26-18-6-4-3-5-16(14)18/h3-6,9-13,17,19,26H,7-8,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,33)(H,30,32)(H,34,35)
InChIKeyYGMMZUKEOTWXQP-UHFFFAOYSA-N
MW483.53 g/mol
LogP-0.42
Rot. Bonds11

About 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18492647) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18492647
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H29N7O5/c1-12(29-22(33)17(24)8-15-10-25-11-27-15)20(31)28-13(2)21(32)30-19(23(34)35)7-14-9-26-18-6-4-3-5-16(14)18/h3-6,9-13,17,19,26H,7-8,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,33)(H,30,32)(H,34,35)
InChIKeyYGMMZUKEOTWXQP-UHFFFAOYSA-N
XLogP-0.42
TPSA195.09 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

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
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18500222
4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18492747
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22705636
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]-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-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18261278
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18492977
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19944054
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22658866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18492647) is 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YGMMZUKEOTWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-12(29-22(33)17(24)8-15-10-25-11-27-15)20(31)28-13(2)21(32)30-19(23(34)35)7-14-9-26-18-6-4-3-5-16(14)18/h3-6,9-13,17,19,26H,7-8,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,33)(H,30,32)(H,34,35).
What are the key properties of 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 483.53 g/mol, XLogP of -0.42, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18492647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).