2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid

C19H27N5O7 — CID 58958801

IUPAC2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid
SMILESCC(C)=NNc1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cn1
InChIInChI=1S/C19H27N5O7/c1-12(2)22-23-15-7-6-13(9-21-15)18(29)20-8-4-3-5-14(19(30)31)24(10-16(25)26)11-17(27)28/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,29)(H,21,23)(H,25,26)(H,27,28)(H,30,31)
InChIKeyRIIPBTKJJYBQMT-UHFFFAOYSA-N
MW437.45 g/mol
LogP0.71
Rot. Bonds14

About 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid (PubChem CID 58958801) has the molecular formula C19H27N5O7 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid
PubChem CID58958801
Molecular FormulaC19H27N5O7
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid
SMILESCC(C)=NNc1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cn1
InChIInChI=1S/C19H27N5O7/c1-12(2)22-23-15-7-6-13(9-21-15)18(29)20-8-4-3-5-14(19(30)31)24(10-16(25)26)11-17(27)28/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,29)(H,21,23)(H,25,26)(H,27,28)(H,30,31)
InChIKeyRIIPBTKJJYBQMT-UHFFFAOYSA-N
XLogP0.71
TPSA181.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(6-hydroxyhexyl)-6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carboxamide
CID 89063545
2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid
CID 91052286
(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
CID 59906114
dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 122542025
2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate
CID 21348382
6-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109153720
N-(3-phenylpropyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764093
N-(4-methylphenyl)sulfonyl-6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carboxamide
CID 129169127
N-[3-(N-methylanilino)propyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764046
N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
4-[(E)-C-methyl-N-[[5-(2-methylpropanoyl)-2-pyridinyl]amino]carbonimidoyl]-N-propylbenzamide
CID 144842855
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid (CID 58958801) is 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid is CC(C)=NNc1ccc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cn1.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid?
The InChIKey is RIIPBTKJJYBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O7/c1-12(2)22-23-15-7-6-13(9-21-15)18(29)20-8-4-3-5-14(19(30)31)24(10-16(25)26)11-17(27)28/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,29)(H,21,23)(H,25,26)(H,27,28)(H,30,31).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid has a molecular weight of 437.45 g/mol, XLogP of 0.71, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 58958801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).