benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate

C37H58N2O3 — CID 139915479

IUPACbenzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
SMILESCCCCCCCCCCCCC[C@H](CC)N(CCc1ccccc1)C(=O)[C@@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C37H58N2O3/c1-3-5-6-7-8-9-10-11-12-13-20-26-34(4-2)39(30-29-32-22-16-14-17-23-32)37(41)35(38)27-21-28-36(40)42-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,3-13,20-21,26-31,38H2,1-2H3/t34-,35-/m0/s1
InChIKeyXTAOBXGBWQDRFZ-PXLJZGITSA-N
MW578.88 g/mol
LogP8.78
Rot. Bonds24

About benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate

benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate (PubChem CID 139915479) has the molecular formula C37H58N2O3 and a molecular weight of 578.88 g/mol. Its IUPAC name is benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
PubChem CID139915479
Molecular FormulaC37H58N2O3
Molecular Weight578.88 g/mol
Exact Mass578.44
IUPAC Namebenzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
SMILESCCCCCCCCCCCCC[C@H](CC)N(CCc1ccccc1)C(=O)[C@@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C37H58N2O3/c1-3-5-6-7-8-9-10-11-12-13-20-26-34(4-2)39(30-29-32-22-16-14-17-23-32)37(41)35(38)27-21-28-36(40)42-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,3-13,20-21,26-31,38H2,1-2H3/t34-,35-/m0/s1
InChIKeyXTAOBXGBWQDRFZ-PXLJZGITSA-N
XLogP8.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate (CID 139915479) is benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate is CCCCCCCCCCCCC[C@H](CC)N(CCc1ccccc1)C(=O)[C@@H](N)CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate?
The InChIKey is XTAOBXGBWQDRFZ-PXLJZGITSA-N. The full InChI is InChI=1S/C37H58N2O3/c1-3-5-6-7-8-9-10-11-12-13-20-26-34(4-2)39(30-29-32-22-16-14-17-23-32)37(41)35(38)27-21-28-36(40)42-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,3-13,20-21,26-31,38H2,1-2H3/t34-,35-/m0/s1.
What are the key properties of benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate?
benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate has a molecular weight of 578.88 g/mol, XLogP of 8.78, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate is sourced from PubChem (CID 139915479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).