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

C31H41N3O4S — CID 513419

IUPACN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H41N3O4S/c1-25(2)22-34(39(37,38)30-19-17-26(3)18-20-30)29(24-35)16-10-11-21-32-31(36)23-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,35H,10-11,16,21-24H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyJIGPDMMPUDHDSE-LJAQVGFWSA-N
MW551.75 g/mol
LogP5.13
Rot. Bonds15

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

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide (PubChem CID 513419) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide.

Molecular Properties

Compound NameN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide
PubChem CID513419
Molecular FormulaC31H41N3O4S
Molecular Weight551.75 g/mol
Exact Mass551.28
IUPAC NameN-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H41N3O4S/c1-25(2)22-34(39(37,38)30-19-17-26(3)18-20-30)29(24-35)16-10-11-21-32-31(36)23-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,35H,10-11,16,21-24H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyJIGPDMMPUDHDSE-LJAQVGFWSA-N
XLogP5.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508636
4-Amino-N-[(1S)-5-{[(dibenzylamino)carbonyl]amino}-1-(hydroxymethyl)pentyl]-N-(3-methylbutyl)benzenesulfonamide
CID 513797
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-3,3-diphenyl-propanamide
CID 513994
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]cyclopropanecarboxamide
CID 513997
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-(dimethylcarbamoylamino)-3,3-diphenyl-propanamide
CID 514014
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide
CID 513424
4-Amino-N-[(1S)-5-{[(dibenzylamino)carbonyl]amino}-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513752
4-Amino-N-[(1S)-5-({[benzyl(4-fluorobenzyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513779
(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
(2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-2-[(dimethylcarbamoyl)amino]-3,3-diphenylpropanamide
CID 23644631
(2S)-2-amino-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 23645097
(2S)-2-Acetylamino-N-{(5S)-5-[(4-amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexyl}-3,3-diphenyl-propionamide
CID 513993

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide?
The IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide (CID 513419) is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide.
What is the SMILES notation for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide?
The canonical SMILES for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide?
The InChIKey is JIGPDMMPUDHDSE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-25(2)22-34(39(37,38)30-19-17-26(3)18-20-30)29(24-35)16-10-11-21-32-31(36)23-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,35H,10-11,16,21-24H2,1-3H3,(H,32,36)/t29-/m0/s1.
What are the key properties of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide?
N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-phenylanilino)acetamide has a molecular weight of 551.75 g/mol, XLogP of 5.13, 15 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylanilino)acetamide is sourced from PubChem (CID 513419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).