(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C25H31N5O5 — CID 174988999

IUPAC(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cnccn1)C(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H31N5O5/c1-16(2)13-18(28-23(32)20-15-26-10-11-27-20)22(31)29-19(14-17-7-4-3-5-8-17)24(33)30-12-6-9-21(30)25(34)35/h3-5,7-8,10-11,15-16,18-19,21H,6,9,12-14H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t18?,19?,21-/m0/s1
InChIKeyHAKBFOJQBVJCDX-GRERDSQWSA-N
MW481.55 g/mol
LogP1.42
Rot. Bonds10

About (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 174988999) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID174988999
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cnccn1)C(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H31N5O5/c1-16(2)13-18(28-23(32)20-15-26-10-11-27-20)22(31)29-19(14-17-7-4-3-5-8-17)24(33)30-12-6-9-21(30)25(34)35/h3-5,7-8,10-11,15-16,18-19,21H,6,9,12-14H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t18?,19?,21-/m0/s1
InChIKeyHAKBFOJQBVJCDX-GRERDSQWSA-N
XLogP1.42
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

CID 174991169
CID 174991169
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18301805
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11444215
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 174988999) is (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)c1cnccn1)C(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HAKBFOJQBVJCDX-GRERDSQWSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16(2)13-18(28-23(32)20-15-26-10-11-27-20)22(31)29-19(14-17-7-4-3-5-8-17)24(33)30-12-6-9-21(30)25(34)35/h3-5,7-8,10-11,15-16,18-19,21H,6,9,12-14H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t18?,19?,21-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174988999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).