(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C29H49N7O13S — CID 10234029

About (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 10234029) has the molecular formula C29H49N7O13S and a molecular weight of 735.81 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 10234029
• Molecular Formula: C29H49N7O13S
• Molecular Weight: 735.81 g/mol
• Exact Mass: 735.31
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C29H49N7O13S/c1-13(2)10-19(29(48)49)32-20(38)12-31-25(44)16(6-7-21(39)40)34-28(47)23(15(4)37)36-27(46)18(11-22(41)42)35-26(45)17(8-9-50-5)33-24(43)14(3)30/h13-19,23,37H,6-12,30H2,1-5H3,(H,31,44)(H,32,38)(H,33,43)(H,34,47)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,48,49)/t14-,15+,16-,17-,18-,19-,23-/m0/s1
• InChIKey: MCXVJWFDFHOTEW-DEZVRNDQSA-N
• XLogP: -3.52
• TPSA: 332.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.81
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 10234029) is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is MCXVJWFDFHOTEW-DEZVRNDQSA-N. The full InChI is InChI=1S/C29H49N7O13S/c1-13(2)10-19(29(48)49)32-20(38)12-31-25(44)16(6-7-21(39)40)34-28(47)23(15(4)37)36-27(46)18(11-22(41)42)35-26(45)17(8-9-50-5)33-24(43)14(3)30/h13-19,23,37H,6-12,30H2,1-5H3,(H,31,44)(H,32,38)(H,33,43)(H,34,47)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,48,49)/t14-,15+,16-,17-,18-,19-,23-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 735.81 g/mol, XLogP of -3.52, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10234029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).