(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid

C27H45N3O4 — CID 10073663

About (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid

(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid (PubChem CID 10073663) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
• PubChem CID: 10073663
• Molecular Formula: C27H45N3O4
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.34
• IUPAC Name: (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
• SMILES: CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C27H45N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-15,17-18,20-22,28H,16H2,1-10H3,(H,29,31)(H,33,34)/t18-,20-,21+,22-/m1/s1
• InChIKey: YNJHSSRWLNKKML-PSWRPDDJSA-N
• XLogP: 3.68
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The IUPAC name of (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid (CID 10073663) is (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid.

What is the SMILES notation for (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The canonical SMILES for (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid is CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The InChIKey is YNJHSSRWLNKKML-PSWRPDDJSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-15,17-18,20-22,28H,16H2,1-10H3,(H,29,31)(H,33,34)/t18-,20-,21+,22-/m1/s1.

What are the key properties of (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid has a molecular weight of 475.67 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid is sourced from PubChem (CID 10073663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).