2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid

C33H59N9O13 — CID 18444213

IUPAC2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C33H59N9O13/c1-4-17(2)27(42-30(51)22(15-25(47)48)41-31(52)26(36)18(3)43)32(53)39-19(9-5-7-13-34)28(49)37-16-23(44)38-20(10-6-8-14-35)29(50)40-21(33(54)55)11-12-24(45)46/h17-22,26-27,43H,4-16,34-36H2,1-3H3,(H,37,49)(H,38,44)(H,39,53)(H,40,50)(H,41,52)(H,42,51)(H,45,46)(H,47,48)(H,54,55)
InChIKeyLJPJLRNOSNUOFP-UHFFFAOYSA-N
MW789.88 g/mol
LogP-4.04
Rot. Bonds29

About 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 18444213) has the molecular formula C33H59N9O13 and a molecular weight of 789.88 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid
PubChem CID18444213
Molecular FormulaC33H59N9O13
Molecular Weight789.88 g/mol
Exact Mass789.42
IUPAC Name2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C33H59N9O13/c1-4-17(2)27(42-30(51)22(15-25(47)48)41-31(52)26(36)18(3)43)32(53)39-19(9-5-7-13-34)28(49)37-16-23(44)38-20(10-6-8-14-35)29(50)40-21(33(54)55)11-12-24(45)46/h17-22,26-27,43H,4-16,34-36H2,1-3H3,(H,37,49)(H,38,44)(H,39,53)(H,40,50)(H,41,52)(H,42,51)(H,45,46)(H,47,48)(H,54,55)
InChIKeyLJPJLRNOSNUOFP-UHFFFAOYSA-N
XLogP-4.04
TPSA384.79 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.88
LogP ≤ 5-4.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18749675
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 175900163
(4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 10213691
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18746522
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18294278
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18747423
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19940568
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18501993
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18237125
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18236265
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18748921
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18749600

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid (CID 18444213) is 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid?
The InChIKey is LJPJLRNOSNUOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N9O13/c1-4-17(2)27(42-30(51)22(15-25(47)48)41-31(52)26(36)18(3)43)32(53)39-19(9-5-7-13-34)28(49)37-16-23(44)38-20(10-6-8-14-35)29(50)40-21(33(54)55)11-12-24(45)46/h17-22,26-27,43H,4-16,34-36H2,1-3H3,(H,37,49)(H,38,44)(H,39,53)(H,40,50)(H,41,52)(H,42,51)(H,45,46)(H,47,48)(H,54,55).
What are the key properties of 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid?
2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 789.88 g/mol, XLogP of -4.04, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).