6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C41H71N13O14 — CID 162990394

IUPAC6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ncc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)C(C)CC)C(C)O
InChIInChI=1S/C41H71N13O14/c1-7-19(3)30(44)38(64)52-27(18-56)37(63)54-32(22(6)57)40(66)47-21(5)33(59)53-31(20(4)8-2)39(65)50-25(16-29-45-13-14-46-29)35(61)49-24(15-28(43)58)34(60)51-26(17-55)36(62)48-23(41(67)68)11-9-10-12-42/h13-14,19-27,30-32,55-57H,7-12,15-18,42,44H2,1-6H3,(H2,43,58)(H,45,46)(H,47,66)(H,48,62)(H,49,61)(H,50,65)(H,51,60)(H,52,64)(H,53,59)(H,54,63)(H,67,68)
InChIKeyWDBUEXYJQPAORL-UHFFFAOYSA-N
MW970.10 g/mol
LogP-6.28
Rot. Bonds32

About 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 162990394) has the molecular formula C41H71N13O14 and a molecular weight of 970.10 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
PubChem CID162990394
Molecular FormulaC41H71N13O14
Molecular Weight970.10 g/mol
Exact Mass969.52
IUPAC Name6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
SMILESCCC(C)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ncc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)C(C)CC)C(C)O
InChIInChI=1S/C41H71N13O14/c1-7-19(3)30(44)38(64)52-27(18-56)37(63)54-32(22(6)57)40(66)47-21(5)33(59)53-31(20(4)8-2)39(65)50-25(16-29-45-13-14-46-29)35(61)49-24(15-28(43)58)34(60)51-26(17-55)36(62)48-23(41(67)68)11-9-10-12-42/h13-14,19-27,30-32,55-57H,7-12,15-18,42,44H2,1-6H3,(H2,43,58)(H,45,46)(H,47,66)(H,48,62)(H,49,61)(H,50,65)(H,51,60)(H,52,64)(H,53,59)(H,54,63)(H,67,68)
InChIKeyWDBUEXYJQPAORL-UHFFFAOYSA-N
XLogP-6.28
TPSA454.60 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.10
LogP ≤ 5-6.28
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 162990394) is 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CCC(C)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ncc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)C(C)CC)C(C)O.
What is the InChIKey of 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The InChIKey is WDBUEXYJQPAORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N13O14/c1-7-19(3)30(44)38(64)52-27(18-56)37(63)54-32(22(6)57)40(66)47-21(5)33(59)53-31(20(4)8-2)39(65)50-25(16-29-45-13-14-46-29)35(61)49-24(15-28(43)58)34(60)51-26(17-55)36(62)48-23(41(67)68)11-9-10-12-42/h13-14,19-27,30-32,55-57H,7-12,15-18,42,44H2,1-6H3,(H2,43,58)(H,45,46)(H,47,66)(H,48,62)(H,49,61)(H,50,65)(H,51,60)(H,52,64)(H,53,59)(H,54,63)(H,67,68).
What are the key properties of 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 970.10 g/mol, XLogP of -6.28, 32 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 162990394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).