(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid

C20H35N3O5 — CID 171058573

About (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid

(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid (PubChem CID 171058573) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid
• PubChem CID: 171058573
• Molecular Formula: C20H35N3O5
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.26
• IUPAC Name: (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid
• SMILES: CC(C)C[C@@H](C(=O)N1CCN(C2CC2)C[C@@H]1C(=O)O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35N3O5/c1-13(2)11-15(21(6)19(27)28-20(3,4)5)17(24)23-10-9-22(14-7-8-14)12-16(23)18(25)26/h13-16H,7-12H2,1-6H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: PUTHUICGSWZAEK-JKSUJKDBSA-N
• XLogP: 2.03
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid (CID 171058573) is (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid is CC(C)C[C@@H](C(=O)N1CCN(C2CC2)C[C@@H]1C(=O)O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid?

The InChIKey is PUTHUICGSWZAEK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-13(2)11-15(21(6)19(27)28-20(3,4)5)17(24)23-10-9-22(14-7-8-14)12-16(23)18(25)26/h13-16H,7-12H2,1-6H3,(H,25,26)/t15-,16+/m0/s1.

What are the key properties of (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid?

(2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-cyclopropyl-1-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 171058573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).