2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid

C33H51N5O4 — CID 161194779

IUPAC2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCCC(=O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O
InChIInChI=1S/C33H51N5O4/c1-2-17-31(32(40)41)37-33(42)36-24-13-7-3-5-9-20-30(39)21-10-6-4-8-16-25-38(26-28-18-11-14-22-34-28)27-29-19-12-15-23-35-29/h11-12,14-15,18-19,22-23,31H,2-10,13,16-17,20-21,24-27H2,1H3,(H,40,41)(H2,36,37,42)
InChIKeyZQMVFRYXKNCFGU-UHFFFAOYSA-N
MW581.80 g/mol
LogP6.28
Rot. Bonds24

About 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid

2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid (PubChem CID 161194779) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
PubChem CID161194779
Molecular FormulaC33H51N5O4
Molecular Weight581.80 g/mol
Exact Mass581.39
IUPAC Name2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCCC(=O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O
InChIInChI=1S/C33H51N5O4/c1-2-17-31(32(40)41)37-33(42)36-24-13-7-3-5-9-20-30(39)21-10-6-4-8-16-25-38(26-28-18-11-14-22-34-28)27-29-19-12-15-23-35-29/h11-12,14-15,18-19,22-23,31H,2-10,13,16-17,20-21,24-27H2,1H3,(H,40,41)(H2,36,37,42)
InChIKeyZQMVFRYXKNCFGU-UHFFFAOYSA-N
XLogP6.28
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
CID 158273083
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
CID 160870573
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
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
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
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736

Frequently Asked Questions

What is the IUPAC name of 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid (CID 161194779) is 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid is CCCC(NC(=O)NCCCCCCCC(=O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O.
What is the InChIKey of 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid?
The InChIKey is ZQMVFRYXKNCFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-2-17-31(32(40)41)37-33(42)36-24-13-7-3-5-9-20-30(39)21-10-6-4-8-16-25-38(26-28-18-11-14-22-34-28)27-29-19-12-15-23-35-29/h11-12,14-15,18-19,22-23,31H,2-10,13,16-17,20-21,24-27H2,1H3,(H,40,41)(H2,36,37,42).
What are the key properties of 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid?
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid has a molecular weight of 581.80 g/mol, XLogP of 6.28, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 161194779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).