[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

C25H34ClN5O4S — CID 176654422

IUPAC[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCN(C)C(=O)NCc1cccc(N)c1SNC(=O)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C25H34ClN5O4S/c1-24(2,3)21(32)35-15-25(4,17-10-8-11-18(26)13-17)29-22(33)30-36-20-16(9-7-12-19(20)27)14-28-23(34)31(5)6/h7-13H,14-15,27H2,1-6H3,(H,28,34)(H2,29,30,33)
InChIKeyRFAIGONARSTLDY-UHFFFAOYSA-N
MW536.10 g/mol
LogP4.50
Rot. Bonds8

About [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 176654422) has the molecular formula C25H34ClN5O4S and a molecular weight of 536.10 g/mol. Its IUPAC name is [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
PubChem CID176654422
Molecular FormulaC25H34ClN5O4S
Molecular Weight536.10 g/mol
Exact Mass535.20
IUPAC Name[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCN(C)C(=O)NCc1cccc(N)c1SNC(=O)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C25H34ClN5O4S/c1-24(2,3)21(32)35-15-25(4,17-10-8-11-18(26)13-17)29-22(33)30-36-20-16(9-7-12-19(20)27)14-28-23(34)31(5)6/h7-13H,14-15,27H2,1-6H3,(H,28,34)(H2,29,30,33)
InChIKeyRFAIGONARSTLDY-UHFFFAOYSA-N
XLogP4.50
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.10
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (CID 176654422) is [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is CN(C)C(=O)NCc1cccc(N)c1SNC(=O)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is RFAIGONARSTLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O4S/c1-24(2,3)21(32)35-15-25(4,17-10-8-11-18(26)13-17)29-22(33)30-36-20-16(9-7-12-19(20)27)14-28-23(34)31(5)6/h7-13H,14-15,27H2,1-6H3,(H,28,34)(H2,29,30,33).
What are the key properties of [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 536.10 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176654422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).