5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one

C26H37N5O5 — CID 58546674

IUPAC5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
SMILESCC(C)C(N)C(=O)N1C(=O)C2(CCCN2C(=O)C2CCCN2C(=O)C(N)C(C)O)C1c1ccccc1
InChIInChI=1S/C26H37N5O5/c1-15(2)19(27)24(35)31-21(17-9-5-4-6-10-17)26(25(31)36)12-8-14-30(26)22(33)18-11-7-13-29(18)23(34)20(28)16(3)32/h4-6,9-10,15-16,18-21,32H,7-8,11-14,27-28H2,1-3H3
InChIKeyCJPJCJMJENOPJT-UHFFFAOYSA-N
MW499.61 g/mol
LogP0.14
Rot. Bonds6

About 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one

5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one (PubChem CID 58546674) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
PubChem CID58546674
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
SMILESCC(C)C(N)C(=O)N1C(=O)C2(CCCN2C(=O)C2CCCN2C(=O)C(N)C(C)O)C1c1ccccc1
InChIInChI=1S/C26H37N5O5/c1-15(2)19(27)24(35)31-21(17-9-5-4-6-10-17)26(25(31)36)12-8-14-30(26)22(33)18-11-7-13-29(18)23(34)20(28)16(3)32/h4-6,9-10,15-16,18-21,32H,7-8,11-14,27-28H2,1-3H3
InChIKeyCJPJCJMJENOPJT-UHFFFAOYSA-N
XLogP0.14
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one?
The IUPAC name of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one (CID 58546674) is 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one.
What is the SMILES notation for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one?
The canonical SMILES for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one is CC(C)C(N)C(=O)N1C(=O)C2(CCCN2C(=O)C2CCCN2C(=O)C(N)C(C)O)C1c1ccccc1.
What is the InChIKey of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one?
The InChIKey is CJPJCJMJENOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-15(2)19(27)24(35)31-21(17-9-5-4-6-10-17)26(25(31)36)12-8-14-30(26)22(33)18-11-7-13-29(18)23(34)20(28)16(3)32/h4-6,9-10,15-16,18-21,32H,7-8,11-14,27-28H2,1-3H3.
What are the key properties of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one?
5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one has a molecular weight of 499.61 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one is sourced from PubChem (CID 58546674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).