2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C21H34N8O11 — CID 175759885

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 175759885) has the molecular formula C21H34N8O11 and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 175759885
• Molecular Formula: C21H34N8O11
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: NC(=O)C[C@H](N)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H34N8O11/c22-10(4-14(23)32)18(37)25-5-15(33)24-6-16(34)29-3-1-2-13(29)21(40)28-12(9-31)20(39)27-11(8-30)19(38)26-7-17(35)36/h10-13,30-31H,1-9,22H2,(H2,23,32)(H,24,33)(H,25,37)(H,26,38)(H,27,39)(H,28,40)(H,35,36)/t10-,11-,12-,13-/m0/s1
• InChIKey: CQLICERYSZQSOS-CYDGBPFRSA-N
• XLogP: -7.43
• TPSA: 312.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	-7.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 175759885) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is NC(=O)C[C@H](N)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The InChIKey is CQLICERYSZQSOS-CYDGBPFRSA-N. The full InChI is InChI=1S/C21H34N8O11/c22-10(4-14(23)32)18(37)25-5-15(33)24-6-16(34)29-3-1-2-13(29)21(40)28-12(9-31)20(39)27-11(8-30)19(38)26-7-17(35)36/h10-13,30-31H,1-9,22H2,(H2,23,32)(H,24,33)(H,25,37)(H,26,38)(H,27,39)(H,28,40)(H,35,36)/t10-,11-,12-,13-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 574.55 g/mol, XLogP of -7.43, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 175759885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).