methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C26H37NO6S — CID 10672737

IUPACmethyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H37NO6S/c1-4-5-8-16-27(17-9-18-32-2)26(29)23(13-15-25(28)33-3)20-34(30,31)24-14-12-21-10-6-7-11-22(21)19-24/h6-7,10-12,14,19,23H,4-5,8-9,13,15-18,20H2,1-3H3/t23-/m0/s1
InChIKeyWGYDPXQRIKARPE-QHCPKHFHSA-N
MW491.65 g/mol
LogP4.24
Rot. Bonds15

About methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10672737) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10672737
Molecular FormulaC26H37NO6S
Molecular Weight491.65 g/mol
Exact Mass491.23
IUPAC Namemethyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H37NO6S/c1-4-5-8-16-27(17-9-18-32-2)26(29)23(13-15-25(28)33-3)20-34(30,31)24-14-12-21-10-6-7-11-22(21)19-24/h6-7,10-12,14,19,23H,4-5,8-9,13,15-18,20H2,1-3H3/t23-/m0/s1
InChIKeyWGYDPXQRIKARPE-QHCPKHFHSA-N
XLogP4.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10672737) is methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is WGYDPXQRIKARPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37NO6S/c1-4-5-8-16-27(17-9-18-32-2)26(29)23(13-15-25(28)33-3)20-34(30,31)24-14-12-21-10-6-7-11-22(21)19-24/h6-7,10-12,14,19,23H,4-5,8-9,13,15-18,20H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 491.65 g/mol, XLogP of 4.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10672737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).