(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C36H50N6O8S — CID 135056304

About (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 135056304) has the molecular formula C36H50N6O8S and a molecular weight of 726.90 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 135056304
• Molecular Formula: C36H50N6O8S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.34
• IUPAC Name: (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C36H50N6O8S/c1-4-22(2)30(38)33(45)41-31(23(3)50-19-24-12-7-5-8-13-24)34(46)39-26(18-29(37)43)32(44)40-27(21-51-20-25-14-9-6-10-15-25)35(47)42-17-11-16-28(42)36(48)49/h5-10,12-15,22-23,26-28,30-31H,4,11,16-21,38H2,1-3H3,(H2,37,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)/t22-,23+,26-,27-,28-,30-,31-/m0/s1
• InChIKey: TVLDCLAYLZYOPA-QRLNSTFISA-N
• XLogP: 1.30
• TPSA: 223.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 135056304) is (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is TVLDCLAYLZYOPA-QRLNSTFISA-N. The full InChI is InChI=1S/C36H50N6O8S/c1-4-22(2)30(38)33(45)41-31(23(3)50-19-24-12-7-5-8-13-24)34(46)39-26(18-29(37)43)32(44)40-27(21-51-20-25-14-9-6-10-15-25)35(47)42-17-11-16-28(42)36(48)49/h5-10,12-15,22-23,26-28,30-31H,4,11,16-21,38H2,1-3H3,(H2,37,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)/t22-,23+,26-,27-,28-,30-,31-/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 726.90 g/mol, XLogP of 1.30, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).