2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid

C24H36N4O5 — CID 126634425

IUPAC2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(C(=O)O)(C(=O)C1CCCN1)C(C)C
InChIInChI=1S/C24H36N4O5/c1-14(2)19(26)22(31)28(21(30)17(25)13-16-9-6-5-7-10-16)24(15(3)4,23(32)33)20(29)18-11-8-12-27-18/h5-7,9-10,14-15,17-19,27H,8,11-13,25-26H2,1-4H3,(H,32,33)
InChIKeyBGZDGLIITJWVPT-UHFFFAOYSA-N
MW460.58 g/mol
LogP0.70
Rot. Bonds10

About 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid

2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid (PubChem CID 126634425) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid
PubChem CID126634425
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(C(=O)O)(C(=O)C1CCCN1)C(C)C
InChIInChI=1S/C24H36N4O5/c1-14(2)19(26)22(31)28(21(30)17(25)13-16-9-6-5-7-10-16)24(15(3)4,23(32)33)20(29)18-11-8-12-27-18/h5-7,9-10,14-15,17-19,27H,8,11-13,25-26H2,1-4H3,(H,32,33)
InChIKeyBGZDGLIITJWVPT-UHFFFAOYSA-N
XLogP0.70
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid?
The IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid (CID 126634425) is 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid is CC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(C(=O)O)(C(=O)C1CCCN1)C(C)C.
What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid?
The InChIKey is BGZDGLIITJWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-14(2)19(26)22(31)28(21(30)17(25)13-16-9-6-5-7-10-16)24(15(3)4,23(32)33)20(29)18-11-8-12-27-18/h5-7,9-10,14-15,17-19,27H,8,11-13,25-26H2,1-4H3,(H,32,33).
What are the key properties of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid?
2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid has a molecular weight of 460.58 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid is sourced from PubChem (CID 126634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).