(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

C28H43N5O6 — CID 506710

About (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 506710) has the molecular formula C28H43N5O6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 506710
• Molecular Formula: C28H43N5O6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.32
• IUPAC Name: (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)NC)C(C)C)C(C)C
• InChI: InChI=1S/C28H43N5O6/c1-7-20(15-34)30-25(35)22-13-21(39-16-19-11-9-8-10-12-19)14-33(22)27(37)24(18(4)5)31-26(36)23(17(2)3)32-28(38)29-6/h8-12,15,17-18,20-24H,7,13-14,16H2,1-6H3,(H,30,35)(H,31,36)(H2,29,32,38)/t20-,21+,22-,23-,24-/m0/s1
• InChIKey: WKLBNLYQNWMQQX-HTUFRPJOSA-N
• XLogP: 1.36
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 506710) is (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)NC)C(C)C)C(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is WKLBNLYQNWMQQX-HTUFRPJOSA-N. The full InChI is InChI=1S/C28H43N5O6/c1-7-20(15-34)30-25(35)22-13-21(39-16-19-11-9-8-10-12-19)14-33(22)27(37)24(18(4)5)31-26(36)23(17(2)3)32-28(38)29-6/h8-12,15,17-18,20-24H,7,13-14,16H2,1-6H3,(H,30,35)(H,31,36)(H2,29,32,38)/t20-,21+,22-,23-,24-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 1.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 506710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).