(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid

C27H48N8O8 — CID 175731844

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 175731844) has the molecular formula C27H48N8O8 and a molecular weight of 612.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 175731844
• Molecular Formula: C27H48N8O8
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.36
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H48N8O8/c1-14(2)12-18(33-22(37)15(3)29)24(39)32-17(8-5-6-10-28)26(41)35-11-7-9-20(35)25(40)34-19(13-21(30)36)23(38)31-16(4)27(42)43/h14-20H,5-13,28-29H2,1-4H3,(H2,30,36)(H,31,38)(H,32,39)(H,33,37)(H,34,40)(H,42,43)/t15-,16-,17-,18-,19-,20-/m0/s1
• InChIKey: KQGHCIQCOOPVJA-RABCQHRBSA-N
• XLogP: -2.58
• TPSA: 269.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 175731844) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is KQGHCIQCOOPVJA-RABCQHRBSA-N. The full InChI is InChI=1S/C27H48N8O8/c1-14(2)12-18(33-22(37)15(3)29)24(39)32-17(8-5-6-10-28)26(41)35-11-7-9-20(35)25(40)34-19(13-21(30)36)23(38)31-16(4)27(42)43/h14-20H,5-13,28-29H2,1-4H3,(H2,30,36)(H,31,38)(H,32,39)(H,33,37)(H,34,40)(H,42,43)/t15-,16-,17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 612.73 g/mol, XLogP of -2.58, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 175731844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).