(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid

C28H45N3O6 — CID 57299750

IUPAC(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c1cccnc1
InChIInChI=1S/C28H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(20-25(29)32)37-28(36)24(17-13-18-26(33)34)31-27(35)22-15-14-19-30-21-22/h14-15,19,21,23-24H,2-13,16-18,20H2,1H3,(H2,29,32)(H,31,35)(H,33,34)/t23-,24-/m0/s1
InChIKeyUOLQQKJYQXNIPT-ZEQRLZLVSA-N
MW519.68 g/mol
LogP4.92
Rot. Bonds22

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid (PubChem CID 57299750) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
PubChem CID57299750
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Name(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c1cccnc1
InChIInChI=1S/C28H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(20-25(29)32)37-28(36)24(17-13-18-26(33)34)31-27(35)22-15-14-19-30-21-22/h14-15,19,21,23-24H,2-13,16-18,20H2,1H3,(H2,29,32)(H,31,35)(H,33,34)/t23-,24-/m0/s1
InChIKeyUOLQQKJYQXNIPT-ZEQRLZLVSA-N
XLogP4.92
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid
CID 57245175
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
CID 18687211
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride
CID 70295202
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119665124
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate
CID 58173177
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid?
The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid (CID 57299750) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid.
What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid?
The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c1cccnc1.
What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid?
The InChIKey is UOLQQKJYQXNIPT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(20-25(29)32)37-28(36)24(17-13-18-26(33)34)31-27(35)22-15-14-19-30-21-22/h14-15,19,21,23-24H,2-13,16-18,20H2,1H3,(H2,29,32)(H,31,35)(H,33,34)/t23-,24-/m0/s1.
What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid?
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid has a molecular weight of 519.68 g/mol, XLogP of 4.92, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 57299750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).