(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid

C40H76N2O7 — CID 57057186

IUPAC(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCCCCCCC[C@H](COC(=O)[C@H](CCCC(=O)O)NC(=O)C[C@@H](CO)CCCCCCCCCCCCC)CC(N)=O
InChIInChI=1S/C40H76N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-26-34(32-43)31-38(45)42-36(28-25-29-39(46)47)40(48)49-33-35(30-37(41)44)27-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,43H,3-33H2,1-2H3,(H2,41,44)(H,42,45)(H,46,47)/t34-,35-,36-/m0/s1
InChIKeyLOSWFEJRQFRVSH-KVBYWJEESA-N
MW697.05 g/mol
LogP9.16
Rot. Bonds37

About (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid

(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid (PubChem CID 57057186) has the molecular formula C40H76N2O7 and a molecular weight of 697.05 g/mol. Its IUPAC name is (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid
PubChem CID57057186
Molecular FormulaC40H76N2O7
Molecular Weight697.05 g/mol
Exact Mass696.57
IUPAC Name(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCCCCCCC[C@H](COC(=O)[C@H](CCCC(=O)O)NC(=O)C[C@@H](CO)CCCCCCCCCCCCC)CC(N)=O
InChIInChI=1S/C40H76N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-26-34(32-43)31-38(45)42-36(28-25-29-39(46)47)40(48)49-33-35(30-37(41)44)27-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,43H,3-33H2,1-2H3,(H2,41,44)(H,42,45)(H,46,47)/t34-,35-,36-/m0/s1
InChIKeyLOSWFEJRQFRVSH-KVBYWJEESA-N
XLogP9.16
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 59.16
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-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
CID 135210774
3-tetradecylheptadecanamide
CID 89491134
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
CID 18687211
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
CID 165058234
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
2-octyldodecyl hydrogen carbonate
CID 89413986
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid (CID 57057186) is (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid is CCCCCCCCCCCCC[C@H](COC(=O)[C@H](CCCC(=O)O)NC(=O)C[C@@H](CO)CCCCCCCCCCCCC)CC(N)=O.
What is the InChIKey of (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid?
The InChIKey is LOSWFEJRQFRVSH-KVBYWJEESA-N. The full InChI is InChI=1S/C40H76N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-26-34(32-43)31-38(45)42-36(28-25-29-39(46)47)40(48)49-33-35(30-37(41)44)27-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,43H,3-33H2,1-2H3,(H2,41,44)(H,42,45)(H,46,47)/t34-,35-,36-/m0/s1.
What are the key properties of (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid?
(5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid has a molecular weight of 697.05 g/mol, XLogP of 9.16, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(2S)-2-(2-amino-2-oxoethyl)pentadecoxy]-5-[[(3S)-3-(hydroxymethyl)hexadecanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 57057186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).