(2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C31H40N4O6 — CID 138665223

About (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 138665223) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 138665223
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H40N4O6/c1-19(2)14-24(28(38)31(4)18-41-31)33-29(39)25(16-21-11-12-22-8-5-6-9-23(22)15-21)34-30(40)26-10-7-13-35(26)27(37)17-32-20(3)36/h5-6,8-9,11-12,15,19,24-26H,7,10,13-14,16-18H2,1-4H3,(H,32,36)(H,33,39)(H,34,40)/t24-,25-,26-,31+/m0/s1
• InChIKey: CABAUUISBFFFJR-WJQRCLFPSA-N
• XLogP: 1.88
• TPSA: 137.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 138665223) is (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CABAUUISBFFFJR-WJQRCLFPSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-19(2)14-24(28(38)31(4)18-41-31)33-29(39)25(16-21-11-12-22-8-5-6-9-23(22)15-21)34-30(40)26-10-7-13-35(26)27(37)17-32-20(3)36/h5-6,8-9,11-12,15,19,24-26H,7,10,13-14,16-18H2,1-4H3,(H,32,36)(H,33,39)(H,34,40)/t24-,25-,26-,31+/m0/s1.

What are the key properties of (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138665223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).