(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C28H48N8O12 — CID 11388368

About (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11388368) has the molecular formula C28H48N8O12 and a molecular weight of 688.74 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11388368
• Molecular Formula: C28H48N8O12
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.34
• IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C28H48N8O12/c1-12(2)8-15(29)23(42)31-10-20(41)34-21(13(3)38)26(45)32-16(9-19(30)40)24(43)33-17(11-37)25(44)35-22(14(4)39)27(46)36-7-5-6-18(36)28(47)48/h12-18,21-22,37-39H,5-11,29H2,1-4H3,(H2,30,40)(H,31,42)(H,32,45)(H,33,43)(H,34,41)(H,35,44)(H,47,48)/t13-,14-,15+,16+,17+,18+,21+,22+/m1/s1
• InChIKey: MBYOUMREVRBNDB-VVQCEJHCSA-N
• XLogP: -5.88
• TPSA: 332.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 11388368) is (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O.

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

The InChIKey is MBYOUMREVRBNDB-VVQCEJHCSA-N. The full InChI is InChI=1S/C28H48N8O12/c1-12(2)8-15(29)23(42)31-10-20(41)34-21(13(3)38)26(45)32-16(9-19(30)40)24(43)33-17(11-37)25(44)35-22(14(4)39)27(46)36-7-5-6-18(36)28(47)48/h12-18,21-22,37-39H,5-11,29H2,1-4H3,(H2,30,40)(H,31,42)(H,32,45)(H,33,43)(H,34,41)(H,35,44)(H,47,48)/t13-,14-,15+,16+,17+,18+,21+,22+/m1/s1.

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

(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 688.74 g/mol, XLogP of -5.88, 19 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11388368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).