4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid

C24H35N5O6 — CID 22015287

IUPAC4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C24H35N5O6/c1-15(2)11-19(24(34)35)29-23(33)18(12-16-7-4-3-5-8-16)28-21(31)14-26-20(30)13-27-22(32)17-9-6-10-25-17/h3-5,7-8,15,17-19,25H,6,9-14H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyTTYASPFSERYDSU-UHFFFAOYSA-N
MW489.57 g/mol
LogP-0.69
Rot. Bonds13

About 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid

4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 22015287) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
PubChem CID22015287
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C24H35N5O6/c1-15(2)11-19(24(34)35)29-23(33)18(12-16-7-4-3-5-8-16)28-21(31)14-26-20(30)13-27-22(32)17-9-6-10-25-17/h3-5,7-8,15,17-19,25H,6,9-14H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyTTYASPFSERYDSU-UHFFFAOYSA-N
XLogP-0.69
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175731187
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide
CID 143783656
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 164612891
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 53262692
(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
CID 10138602
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 162800796
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175946508

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid (CID 22015287) is 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is TTYASPFSERYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-15(2)11-19(24(34)35)29-23(33)18(12-16-7-4-3-5-8-16)28-21(31)14-26-20(30)13-27-22(32)17-9-6-10-25-17/h3-5,7-8,15,17-19,25H,6,9-14H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35).
What are the key properties of 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid?
4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 489.57 g/mol, XLogP of -0.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 22015287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).