[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate

C25H35N3O4S2 — CID 142984279

IUPAC[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](c1ccc(NS(C)(=O)=O)cc1)N(C[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)C(N)=S
InChIInChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)27-34(5,30)31)28(24(26)33)16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,27H,15-17H2,1-5H3,(H2,26,33)/t18-,20-/m1/s1
InChIKeyTZSXPQULYMYVSU-UYAOXDASSA-N
MW505.71 g/mol
LogP4.11
Rot. Bonds10

About [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate

[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 142984279) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID142984279
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC Name[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](c1ccc(NS(C)(=O)=O)cc1)N(C[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)C(N)=S
InChIInChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)27-34(5,30)31)28(24(26)33)16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,27H,15-17H2,1-5H3,(H2,26,33)/t18-,20-/m1/s1
InChIKeyTZSXPQULYMYVSU-UYAOXDASSA-N
XLogP4.11
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate (CID 142984279) is [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate is C[C@H](c1ccc(NS(C)(=O)=O)cc1)N(C[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)C(N)=S.
What is the InChIKey of [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is TZSXPQULYMYVSU-UYAOXDASSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)27-34(5,30)31)28(24(26)33)16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,27H,15-17H2,1-5H3,(H2,26,33)/t18-,20-/m1/s1.
What are the key properties of [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate?
[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 505.71 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142984279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).