1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C25H36N4O6 — CID 162890800

IUPAC1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H36N4O6/c1-2-8-18(27-22(31)21(30)17(26)15-16-9-4-3-5-10-16)23(32)28-13-6-11-19(28)24(33)29-14-7-12-20(29)25(34)35/h3-5,9-10,17-21,30H,2,6-8,11-15,26H2,1H3,(H,27,31)(H,34,35)
InChIKeyCWJWDIDHFBBZOR-UHFFFAOYSA-N
MW488.59 g/mol
LogP0.27
Rot. Bonds10

About 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 162890800) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID162890800
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H36N4O6/c1-2-8-18(27-22(31)21(30)17(26)15-16-9-4-3-5-10-16)23(32)28-13-6-11-19(28)24(33)29-14-7-12-20(29)25(34)35/h3-5,9-10,17-21,30H,2,6-8,11-15,26H2,1H3,(H,27,31)(H,34,35)
InChIKeyCWJWDIDHFBBZOR-UHFFFAOYSA-N
XLogP0.27
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129199403
1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18750421
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19952294
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19955066
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18234862
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18296613

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 162890800) is 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCCC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CWJWDIDHFBBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-2-8-18(27-22(31)21(30)17(26)15-16-9-4-3-5-10-16)23(32)28-13-6-11-19(28)24(33)29-14-7-12-20(29)25(34)35/h3-5,9-10,17-21,30H,2,6-8,11-15,26H2,1H3,(H,27,31)(H,34,35).
What are the key properties of 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162890800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).