N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide

C33H45N3O5S — CID 508697

IUPACN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide
SMILESCOc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H45N3O5S/c1-26(2)22-36(42(39,40)32-19-13-27(3)14-20-32)30(25-37)12-8-9-21-34-33(38)24-35(29-10-6-5-7-11-29)23-28-15-17-31(41-4)18-16-28/h5-7,10-11,13-20,26,30,37H,8-9,12,21-25H2,1-4H3,(H,34,38)/t30-/m0/s1
InChIKeyXKOSXWLKHJUDDB-PMERELPUSA-N
MW595.81 g/mol
LogP5.00
Rot. Bonds17

About N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide (PubChem CID 508697) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide.

Molecular Properties

Compound NameN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide
PubChem CID508697
Molecular FormulaC33H45N3O5S
Molecular Weight595.81 g/mol
Exact Mass595.31
IUPAC NameN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide
SMILESCOc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H45N3O5S/c1-26(2)22-36(42(39,40)32-19-13-27(3)14-20-32)30(25-37)12-8-9-21-34-33(38)24-35(29-10-6-5-7-11-29)23-28-15-17-31(41-4)18-16-28/h5-7,10-11,13-20,26,30,37H,8-9,12,21-25H2,1-4H3,(H,34,38)/t30-/m0/s1
InChIKeyXKOSXWLKHJUDDB-PMERELPUSA-N
XLogP5.00
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
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 N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide (CID 508697) is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide is COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide?
The InChIKey is XKOSXWLKHJUDDB-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-26(2)22-36(42(39,40)32-19-13-27(3)14-20-32)30(25-37)12-8-9-21-34-33(38)24-35(29-10-6-5-7-11-29)23-28-15-17-31(41-4)18-16-28/h5-7,10-11,13-20,26,30,37H,8-9,12,21-25H2,1-4H3,(H,34,38)/t30-/m0/s1.
What are the key properties of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide?
N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide has a molecular weight of 595.81 g/mol, XLogP of 5.00, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide is sourced from PubChem (CID 508697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).