(2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C₁₇H₂₃BrN₂O₄ — CID 155418068

About (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155418068) has the molecular formula C₁₇H₂₃BrN₂O₄ and a molecular weight of 399.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155418068
• Molecular Formula: C₁₇H₂₃BrN₂O₄
• Molecular Weight: 399.29 g/mol
• Exact Mass: 398.08
• IUPAC Name: (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)C1=CCCC(Br)=C1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C17H23BrN2O4/c1-10(2)14(16(22)20-8-4-7-13(20)17(23)24)19-15(21)11-5-3-6-12(18)9-11/h5,9-10,13-14H,3-4,6-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1
• InChIKey: RUDTYWNDXRDTTF-KBPBESRZSA-N
• XLogP: 2.20
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.29
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 155418068) is (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)C1=CCCC(Br)=C1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RUDTYWNDXRDTTF-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-10(2)14(16(22)20-8-4-7-13(20)17(23)24)19-15(21)11-5-3-6-12(18)9-11/h5,9-10,13-14H,3-4,6-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155418068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155418068 — identifiers, structure, computed properties (public domain)

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