3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide

C31H40N4O5S — CID 18009064

IUPAC3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide
SMILESCC(CN(C(CO)CCCCNC(=O)CC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1)C(N)=O
InChIInChI=1S/C31H40N4O5S/c1-23(31(33)38)21-35(41(39,40)28-17-15-26(32)16-18-28)27(22-36)14-8-9-19-34-30(37)20-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-13,15-18,23,27,29,36H,8-9,14,19-22,32H2,1H3,(H2,33,38)(H,34,37)
InChIKeyLBZRUCAPNYSCRF-UHFFFAOYSA-N
MW580.75 g/mol
LogP3.25
Rot. Bonds16

About 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide

3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide (PubChem CID 18009064) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide
PubChem CID18009064
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide
SMILESCC(CN(C(CO)CCCCNC(=O)CC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1)C(N)=O
InChIInChI=1S/C31H40N4O5S/c1-23(31(33)38)21-35(41(39,40)28-17-15-26(32)16-18-28)27(22-36)14-8-9-19-34-30(37)20-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-13,15-18,23,27,29,36H,8-9,14,19-22,32H2,1H3,(H2,33,38)(H,34,37)
InChIKeyLBZRUCAPNYSCRF-UHFFFAOYSA-N
XLogP3.25
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 514014
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 18009054
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide
CID 513429
tert-butyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 15958360
1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea
CID 513775
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 18009033
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide
CID 513998
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-3-hydroxypyridine-2-carboxamide
CID 514028
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide
CID 78198185
N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
CID 142084710

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide?
The IUPAC name of 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide (CID 18009064) is 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide.
What is the SMILES notation for 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide?
The canonical SMILES for 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide is CC(CN(C(CO)CCCCNC(=O)CC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1)C(N)=O.
What is the InChIKey of 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide?
The InChIKey is LBZRUCAPNYSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-23(31(33)38)21-35(41(39,40)28-17-15-26(32)16-18-28)27(22-36)14-8-9-19-34-30(37)20-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-13,15-18,23,27,29,36H,8-9,14,19-22,32H2,1H3,(H2,33,38)(H,34,37).
What are the key properties of 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide?
3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide has a molecular weight of 580.75 g/mol, XLogP of 3.25, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)sulfonyl-[6-(3,3-diphenylpropanoylamino)-1-hydroxyhexan-2-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 18009064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).