benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate

C32H39NO5S — CID 19802326

IUPACbenzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
SMILESCCCCCN(CCOC(C)=O)C(=O)C(CCC(=O)OCc1ccccc1)CSc1ccc2ccccc2c1
InChIInChI=1S/C32H39NO5S/c1-3-4-10-19-33(20-21-37-25(2)34)32(36)29(16-18-31(35)38-23-26-11-6-5-7-12-26)24-39-30-17-15-27-13-8-9-14-28(27)22-30/h5-9,11-15,17,22,29H,3-4,10,16,18-21,23-24H2,1-2H3
InChIKeyMDERSGBWTSMHOR-UHFFFAOYSA-N
MW549.73 g/mol
LogP6.65
Rot. Bonds16

About benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate

benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate (PubChem CID 19802326) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
PubChem CID19802326
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Namebenzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
SMILESCCCCCN(CCOC(C)=O)C(=O)C(CCC(=O)OCc1ccccc1)CSc1ccc2ccccc2c1
InChIInChI=1S/C32H39NO5S/c1-3-4-10-19-33(20-21-37-25(2)34)32(36)29(16-18-31(35)38-23-26-11-6-5-7-12-26)24-39-30-17-15-27-13-8-9-14-28(27)22-30/h5-9,11-15,17,22,29H,3-4,10,16,18-21,23-24H2,1-2H3
InChIKeyMDERSGBWTSMHOR-UHFFFAOYSA-N
XLogP6.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
CID 10722028
5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 10839336
benzyl (4R)-4-amino-5-oxo-5-[pent-4-enyl(pentyl)amino]pentanoate
CID 10624860
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
CID 10648259
benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate
CID 139662146
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
benzyl acetate;butyl acetate
CID 158391193
benzyl heptadecanoate
CID 522569
2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
CID 10605942
benzyl acetate;dodecane
CID 138609592
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate?
The IUPAC name of benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate (CID 19802326) is benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate?
The canonical SMILES for benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate is CCCCCN(CCOC(C)=O)C(=O)C(CCC(=O)OCc1ccccc1)CSc1ccc2ccccc2c1.
What is the InChIKey of benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate?
The InChIKey is MDERSGBWTSMHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-3-4-10-19-33(20-21-37-25(2)34)32(36)29(16-18-31(35)38-23-26-11-6-5-7-12-26)24-39-30-17-15-27-13-8-9-14-28(27)22-30/h5-9,11-15,17,22,29H,3-4,10,16,18-21,23-24H2,1-2H3.
What are the key properties of benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate?
benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate has a molecular weight of 549.73 g/mol, XLogP of 6.65, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate is sourced from PubChem (CID 19802326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).