(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 58262796) has the molecular formula C23H39N5O5 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
PubChem CID	58262796
Molecular Formula	C23H39N5O5
Molecular Weight	465.60 g/mol
Exact Mass	465.30
IUPAC Name	(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
SMILES	CC(C)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChI	InChI=1S/C23H39N5O5/c1-13(2)25-22(33)27-18(23(3,4)5)21(32)28-11-7-10-16(28)20(31)26-15(17(29)19(24)30)12-14-8-6-9-14/h13-16,18H,6-12H2,1-5H3,(H2,24,30)(H,26,31)(H2,25,27,33)/t15?,16-,18+/m0/s1
InChIKey	MWBAOUWFDLSRBV-BSRYDQRCSA-N
XLogP	0.83
TPSA	150.70 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (CID 58262796) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is CC(C)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MWBAOUWFDLSRBV-BSRYDQRCSA-N. The full InChI is InChI=1S/C23H39N5O5/c1-13(2)25-22(33)27-18(23(3,4)5)21(32)28-11-7-10-16(28)20(31)26-15(17(29)19(24)30)12-14-8-6-9-14/h13-16,18H,6-12H2,1-5H3,(H2,24,30)(H,26,31)(H2,25,27,33)/t15?,16-,18+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58262796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).