methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate

C27H38N2O6S — CID 10744487

IUPACmethyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
SMILESCCCCCN(CC(=O)NC(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H38N2O6S/c1-5-6-9-16-29(18-25(30)28-20(2)3)27(32)23(13-15-26(31)35-4)19-36(33,34)24-14-12-21-10-7-8-11-22(21)17-24/h7-8,10-12,14,17,20,23H,5-6,9,13,15-16,18-19H2,1-4H3,(H,28,30)
InChIKeyZADLOPKMKKCKRW-UHFFFAOYSA-N
MW518.68 g/mol
LogP3.73
Rot. Bonds14

About methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate

methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate (PubChem CID 10744487) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
PubChem CID10744487
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Namemethyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
SMILESCCCCCN(CC(=O)NC(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H38N2O6S/c1-5-6-9-16-29(18-25(30)28-20(2)3)27(32)23(13-15-26(31)35-4)19-36(33,34)24-14-12-21-10-7-8-11-22(21)17-24/h7-8,10-12,14,17,20,23H,5-6,9,13,15-16,18-19H2,1-4H3,(H,28,30)
InChIKeyZADLOPKMKKCKRW-UHFFFAOYSA-N
XLogP3.73
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate?
The IUPAC name of methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate (CID 10744487) is methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate.
What is the SMILES notation for methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate?
The canonical SMILES for methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate is CCCCCN(CC(=O)NC(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate?
The InChIKey is ZADLOPKMKKCKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-5-6-9-16-29(18-25(30)28-20(2)3)27(32)23(13-15-26(31)35-4)19-36(33,34)24-14-12-21-10-7-8-11-22(21)17-24/h7-8,10-12,14,17,20,23H,5-6,9,13,15-16,18-19H2,1-4H3,(H,28,30).
What are the key properties of methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate?
methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate has a molecular weight of 518.68 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate is sourced from PubChem (CID 10744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).