2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C44H79N11O14S2 — CID 91976510

About 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 91976510) has the molecular formula C44H79N11O14S2 and a molecular weight of 1050.31 g/mol. Its IUPAC name is 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 91976510
• Molecular Formula: C44H79N11O14S2
• Molecular Weight: 1050.31 g/mol
• Exact Mass: 1049.52
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCSC)NC(=O)C(C)N)C(C)O)C(=O)O
• InChI: InChI=1S/C44H79N11O14S2/c1-9-23(4)34(44(68)69)54-43(67)35(25(6)56)55-42(66)31(21-33(58)59)53-37(61)26(12-10-11-17-45)49-41(65)30(20-22(2)3)52-40(64)29(16-19-71-8)51-38(62)27(13-14-32(47)57)50-39(63)28(15-18-70-7)48-36(60)24(5)46/h22-31,34-35,56H,9-21,45-46H2,1-8H3,(H2,47,57)(H,48,60)(H,49,65)(H,50,63)(H,51,62)(H,52,64)(H,53,61)(H,54,67)(H,55,66)(H,58,59)(H,68,69)
• InChIKey: VPOLJMZMAKOJCW-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 422.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.31
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 91976510) is 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCSC)NC(=O)C(C)N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is VPOLJMZMAKOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N11O14S2/c1-9-23(4)34(44(68)69)54-43(67)35(25(6)56)55-42(66)31(21-33(58)59)53-37(61)26(12-10-11-17-45)49-41(65)30(20-22(2)3)52-40(64)29(16-19-71-8)51-38(62)27(13-14-32(47)57)50-39(63)28(15-18-70-7)48-36(60)24(5)46/h22-31,34-35,56H,9-21,45-46H2,1-8H3,(H2,47,57)(H,48,60)(H,49,65)(H,50,63)(H,51,62)(H,52,64)(H,53,61)(H,54,67)(H,55,66)(H,58,59)(H,68,69).

What are the key properties of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1050.31 g/mol, XLogP of -2.86, 37 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 91976510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).