1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C23H34N4O5 — CID 18296613

IUPAC1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H34N4O5/c1-4-14(2)19(24)21(29)26-17(13-16-9-6-5-7-10-16)20(28)25-15(3)22(30)27-12-8-11-18(27)23(31)32/h5-7,9-10,14-15,17-19H,4,8,11-13,24H2,1-3H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyZXSGTWGGDDMGOX-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.67
Rot. Bonds10

About 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18296613) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18296613
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H34N4O5/c1-4-14(2)19(24)21(29)26-17(13-16-9-6-5-7-10-16)20(28)25-15(3)22(30)27-12-8-11-18(27)23(31)32/h5-7,9-10,14-15,17-19H,4,8,11-13,24H2,1-3H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyZXSGTWGGDDMGOX-UHFFFAOYSA-N
XLogP0.67
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18296973
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18296473
1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18750421
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22701815
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18296613) is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZXSGTWGGDDMGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-4-14(2)19(24)21(29)26-17(13-16-9-6-5-7-10-16)20(28)25-15(3)22(30)27-12-8-11-18(27)23(31)32/h5-7,9-10,14-15,17-19H,4,8,11-13,24H2,1-3H3,(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18296613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).