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

C20H29N3O4 — CID 18223662

IUPAC3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)23-19(25)16(12-14-8-5-4-6-9-14)22-18(24)15-10-7-11-21-15/h4-6,8-9,13,15-17,21H,3,7,10-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMHBSUKYVBZVQRW-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.08
Rot. Bonds9

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

3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 18223662) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
PubChem CID18223662
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)23-19(25)16(12-14-8-5-4-6-9-14)22-18(24)15-10-7-11-21-15/h4-6,8-9,13,15-17,21H,3,7,10-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMHBSUKYVBZVQRW-UHFFFAOYSA-N
XLogP1.08
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanoate
CID 10366250
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 10235170
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10124242
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
CID 163409981
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid
CID 10374000

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid (CID 18223662) is 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is MHBSUKYVBZVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)23-19(25)16(12-14-8-5-4-6-9-14)22-18(24)15-10-7-11-21-15/h4-6,8-9,13,15-17,21H,3,7,10-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid?
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 18223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).