2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid

C33H57N5O5 — CID 158273083

IUPAC2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NCCCCCCN(C)Cc1ccccn1)C(=O)O
InChIInChI=1S/C33H57N5O5/c1-3-18-30(32(41)42)37-33(43)36-25-15-7-6-11-21-29(39)20-10-4-5-12-22-31(40)35-24-14-8-9-17-26-38(2)27-28-19-13-16-23-34-28/h13,16,19,23,30H,3-12,14-15,17-18,20-22,24-27H2,1-2H3,(H,35,40)(H,41,42)(H2,36,37,43)
InChIKeyYBHFUDCSODOQIS-UHFFFAOYSA-N
MW603.85 g/mol
LogP5.60
Rot. Bonds27

About 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid

2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid (PubChem CID 158273083) has the molecular formula C33H57N5O5 and a molecular weight of 603.85 g/mol. Its IUPAC name is 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
PubChem CID158273083
Molecular FormulaC33H57N5O5
Molecular Weight603.85 g/mol
Exact Mass603.44
IUPAC Name2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NCCCCCCN(C)Cc1ccccn1)C(=O)O
InChIInChI=1S/C33H57N5O5/c1-3-18-30(32(41)42)37-33(43)36-25-15-7-6-11-21-29(39)20-10-4-5-12-22-31(40)35-24-14-8-9-17-26-38(2)27-28-19-13-16-23-34-28/h13,16,19,23,30H,3-12,14-15,17-18,20-22,24-27H2,1-2H3,(H,35,40)(H,41,42)(H2,36,37,43)
InChIKeyYBHFUDCSODOQIS-UHFFFAOYSA-N
XLogP5.60
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
CID 160870573
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
CID 160796568
(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 140660047
2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 91190084

Frequently Asked Questions

What is the IUPAC name of 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid (CID 158273083) is 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid is CCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NCCCCCCN(C)Cc1ccccn1)C(=O)O.
What is the InChIKey of 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The InChIKey is YBHFUDCSODOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N5O5/c1-3-18-30(32(41)42)37-33(43)36-25-15-7-6-11-21-29(39)20-10-4-5-12-22-31(40)35-24-14-8-9-17-26-38(2)27-28-19-13-16-23-34-28/h13,16,19,23,30H,3-12,14-15,17-18,20-22,24-27H2,1-2H3,(H,35,40)(H,41,42)(H2,36,37,43).
What are the key properties of 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid has a molecular weight of 603.85 g/mol, XLogP of 5.60, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 158273083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).