2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid

C33H55N5O7 — CID 160870573

IUPAC2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NC(CCCCN(C)Cc1ccccn1)OC=O)C(=O)O
InChIInChI=1S/C33H55N5O7/c1-3-16-29(32(42)43)36-33(44)35-23-13-7-6-9-19-28(40)18-8-4-5-10-20-30(41)37-31(45-26-39)21-12-15-24-38(2)25-27-17-11-14-22-34-27/h11,14,17,22,26,29,31H,3-10,12-13,15-16,18-21,23-25H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,44)
InChIKeySGPSATYTQOYRPM-UHFFFAOYSA-N
MW633.83 g/mol
LogP4.71
Rot. Bonds28

About 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid

2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid (PubChem CID 160870573) has the molecular formula C33H55N5O7 and a molecular weight of 633.83 g/mol. Its IUPAC name is 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
PubChem CID160870573
Molecular FormulaC33H55N5O7
Molecular Weight633.83 g/mol
Exact Mass633.41
IUPAC Name2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NC(CCCCN(C)Cc1ccccn1)OC=O)C(=O)O
InChIInChI=1S/C33H55N5O7/c1-3-16-29(32(42)43)36-33(44)35-23-13-7-6-9-19-28(40)18-8-4-5-10-20-30(41)37-31(45-26-39)21-12-15-24-38(2)25-27-17-11-14-22-34-27/h11,14,17,22,26,29,31H,3-10,12-13,15-16,18-21,23-25H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,44)
InChIKeySGPSATYTQOYRPM-UHFFFAOYSA-N
XLogP4.71
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.83
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
CID 158273083
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
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
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
(2R)-2-[[(1S)-1-formyloxy-5-[(4-methylphenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]pentyl]carbamoylamino]pentanoic acid;lutetium(3+)
CID 157293805
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid (CID 160870573) is 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid is CCCC(NC(=O)NCCCCCCC(=O)CCCCCCC(=O)NC(CCCCN(C)Cc1ccccn1)OC=O)C(=O)O.
What is the InChIKey of 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
The InChIKey is SGPSATYTQOYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N5O7/c1-3-16-29(32(42)43)36-33(44)35-23-13-7-6-9-19-28(40)18-8-4-5-10-20-30(41)37-31(45-26-39)21-12-15-24-38(2)25-27-17-11-14-22-34-27/h11,14,17,22,26,29,31H,3-10,12-13,15-16,18-21,23-25H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,44).
What are the key properties of 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid?
2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid has a molecular weight of 633.83 g/mol, XLogP of 4.71, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[[1-formyloxy-5-[methyl(pyridin-2-ylmethyl)amino]pentyl]amino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 160870573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).