2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid

C44H85N4O9P — CID 177135885

IUPAC2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
SMILESCC(C)(C)OP(=O)(CCCCCCCCCCCCCCCCCCC(=O)NC(C=O)CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)OC(C)(C)C
InChIInChI=1S/C44H85N4O9P/c1-43(2,3)56-58(55,57-44(4,5)6)35-27-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-30-41(52)48-37(36-49)31-32-40(51)47-33-25-21-23-29-39(50)46-34-26-24-28-38(45)42(53)54/h36-38H,7-35,45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,53,54)
InChIKeyBVEBNUGRFMYYNN-UHFFFAOYSA-N
MW845.16 g/mol
LogP9.28
Rot. Bonds38

About 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid

2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid (PubChem CID 177135885) has the molecular formula C44H85N4O9P and a molecular weight of 845.16 g/mol. Its IUPAC name is 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
PubChem CID177135885
Molecular FormulaC44H85N4O9P
Molecular Weight845.16 g/mol
Exact Mass844.61
IUPAC Name2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
SMILESCC(C)(C)OP(=O)(CCCCCCCCCCCCCCCCCCC(=O)NC(C=O)CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)OC(C)(C)C
InChIInChI=1S/C44H85N4O9P/c1-43(2,3)56-58(55,57-44(4,5)6)35-27-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-30-41(52)48-37(36-49)31-32-40(51)47-33-25-21-23-29-39(50)46-34-26-24-28-38(45)42(53)54/h36-38H,7-35,45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,53,54)
InChIKeyBVEBNUGRFMYYNN-UHFFFAOYSA-N
XLogP9.28
TPSA203.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.16
LogP ≤ 59.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid with MolForge

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Related Compounds

2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 177135833
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid
CID 177135804
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid (CID 177135885) is 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid is CC(C)(C)OP(=O)(CCCCCCCCCCCCCCCCCCC(=O)NC(C=O)CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)OC(C)(C)C.
What is the InChIKey of 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid?
The InChIKey is BVEBNUGRFMYYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85N4O9P/c1-43(2,3)56-58(55,57-44(4,5)6)35-27-20-18-16-14-12-10-8-7-9-11-13-15-17-19-22-30-41(52)48-37(36-49)31-32-40(51)47-33-25-21-23-29-39(50)46-34-26-24-28-38(45)42(53)54/h36-38H,7-35,45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)(H,53,54).
What are the key properties of 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid?
2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid has a molecular weight of 845.16 g/mol, XLogP of 9.28, 38 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-[[4-[19-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]nonadecanoylamino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 177135885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).