[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate

C29H43N3O4S2 — CID 87916668

IUPAC[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESC[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37)/t20-,22-/m1/s1
InChIKeyLNPOXPYQWXGRGD-IFMALSPDSA-N
MW561.81 g/mol
LogP5.33
Rot. Bonds10

About [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate

[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 87916668) has the molecular formula C29H43N3O4S2 and a molecular weight of 561.81 g/mol. Its IUPAC name is [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID87916668
Molecular FormulaC29H43N3O4S2
Molecular Weight561.81 g/mol
Exact Mass561.27
IUPAC Name[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESC[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37)/t20-,22-/m1/s1
InChIKeyLNPOXPYQWXGRGD-IFMALSPDSA-N
XLogP5.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 91183309
[(2R)-2-benzyl-3-[[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916665
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
CID 139248253
[(2R)-2-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 86298691
[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 11454671
[(2S)-2-[(4-tert-butylphenyl)methyl]-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 24754528
[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
CID 142984279
2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
CID 87803381
[2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate
CID 52943142
[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 139248246
5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
CID 11190458
[2-[(3,4-dimethylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
CID 11443800

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 87916668) is [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate is C[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is LNPOXPYQWXGRGD-IFMALSPDSA-N. The full InChI is InChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37)/t20-,22-/m1/s1.
What are the key properties of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate?
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 561.81 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).