N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C26H35ClN2O3S — CID 132618120

IUPACN-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3S/c1-6-23(25(31)28-26(2,3)4)29(18-19-9-7-10-21(17-19)32-5)24(30)11-8-16-33-22-14-12-20(27)13-15-22/h7,9-10,12-15,17,23H,6,8,11,16,18H2,1-5H3,(H,28,31)
InChIKeyYGVDUFRFTISKQH-UHFFFAOYSA-N
MW491.10 g/mol
LogP5.94
Rot. Bonds11

About N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132618120) has the molecular formula C26H35ClN2O3S and a molecular weight of 491.10 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132618120
Molecular FormulaC26H35ClN2O3S
Molecular Weight491.10 g/mol
Exact Mass490.21
IUPAC NameN-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3S/c1-6-23(25(31)28-26(2,3)4)29(18-19-9-7-10-21(17-19)32-5)24(30)11-8-16-33-22-14-12-20(27)13-15-22/h7,9-10,12-15,17,23H,6,8,11,16,18H2,1-5H3,(H,28,31)
InChIKeyYGVDUFRFTISKQH-UHFFFAOYSA-N
XLogP5.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619748
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132674681
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132666452
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743306
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556349

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132618120) is N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is YGVDUFRFTISKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3S/c1-6-23(25(31)28-26(2,3)4)29(18-19-9-7-10-21(17-19)32-5)24(30)11-8-16-33-22-14-12-20(27)13-15-22/h7,9-10,12-15,17,23H,6,8,11,16,18H2,1-5H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 491.10 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132618120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).