(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid

C30H48N4O4 — CID 59426801

About (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid

(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid (PubChem CID 59426801) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
• PubChem CID: 59426801
• Molecular Formula: C30H48N4O4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.37
• IUPAC Name: (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
• SMILES: CN[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C30H48N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-15,17-19,23-25,31H,16H2,1-11H3,(H,32,35)(H,37,38)/t19?,23-,24+,25+/m1/s1
• InChIKey: MAEVROIKULJPHU-YXEUUWGCSA-N
• XLogP: 4.17
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The IUPAC name of (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid (CID 59426801) is (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid is CN[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

What is the InChIKey of (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

The InChIKey is MAEVROIKULJPHU-YXEUUWGCSA-N. The full InChI is InChI=1S/C30H48N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-15,17-19,23-25,31H,16H2,1-11H3,(H,32,35)(H,37,38)/t19?,23-,24+,25+/m1/s1.

What are the key properties of (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid?

(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid has a molecular weight of 528.74 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid is sourced from PubChem (CID 59426801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).