N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride

C39H44ClN5O3S — CID 155543731

IUPACN-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3cccs3)nn2)ccc2ccccc12.Cl
InChIInChI=1S/C39H43N5O3S.ClH/c1-27(2)20-22-46-34-18-16-28-10-3-5-13-32(28)37(34)38-33-14-6-4-11-29(33)17-19-35(38)47-26-31-25-44(43-42-31)24-30(12-7-8-21-40)41-39(45)36-15-9-23-48-36;/h3-6,9-11,13-19,23,25,27,30H,7-8,12,20-22,24,26,40H2,1-2H3,(H,41,45);1H/t30-;/m1./s1
InChIKeyFHDLRRVNFBATSP-VNUFCWELSA-N
MW698.33 g/mol
LogP8.67
Rot. Bonds16

About N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155543731) has the molecular formula C39H44ClN5O3S and a molecular weight of 698.33 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155543731
Molecular FormulaC39H44ClN5O3S
Molecular Weight698.33 g/mol
Exact Mass697.29
IUPAC NameN-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3cccs3)nn2)ccc2ccccc12.Cl
InChIInChI=1S/C39H43N5O3S.ClH/c1-27(2)20-22-46-34-18-16-28-10-3-5-13-32(28)37(34)38-33-14-6-4-11-29(33)17-19-35(38)47-26-31-25-44(43-42-31)24-30(12-7-8-21-40)41-39(45)36-15-9-23-48-36;/h3-6,9-11,13-19,23,25,27,30H,7-8,12,20-22,24,26,40H2,1-2H3,(H,41,45);1H/t30-;/m1./s1
InChIKeyFHDLRRVNFBATSP-VNUFCWELSA-N
XLogP8.67
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.33
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride (CID 155543731) is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3cccs3)nn2)ccc2ccccc12.Cl.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is FHDLRRVNFBATSP-VNUFCWELSA-N. The full InChI is InChI=1S/C39H43N5O3S.ClH/c1-27(2)20-22-46-34-18-16-28-10-3-5-13-32(28)37(34)38-33-14-6-4-11-29(33)17-19-35(38)47-26-31-25-44(43-42-31)24-30(12-7-8-21-40)41-39(45)36-15-9-23-48-36;/h3-6,9-11,13-19,23,25,27,30H,7-8,12,20-22,24,26,40H2,1-2H3,(H,41,45);1H/t30-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride?
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 698.33 g/mol, XLogP of 8.67, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).