[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C27H34F3N5O4S — CID 176654417

IUPAC[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=O)NSc1cccc(CNC(=O)NC2CC2)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O4S/c1-25(2,3)22(36)39-15-26(4,17-8-6-9-18(13-17)27(28,29)30)34-24(38)35-40-20-10-5-7-16(21(20)31)14-32-23(37)33-19-11-12-19/h5-10,13,19H,11-12,14-15,31H2,1-4H3,(H2,32,33,37)(H2,34,35,38)
InChIKeyPIBOUPHLRMOXAY-UHFFFAOYSA-N
MW581.66 g/mol
LogP5.06
Rot. Bonds9

About [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 176654417) has the molecular formula C27H34F3N5O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID176654417
Molecular FormulaC27H34F3N5O4S
Molecular Weight581.66 g/mol
Exact Mass581.23
IUPAC Name[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=O)NSc1cccc(CNC(=O)NC2CC2)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O4S/c1-25(2,3)22(36)39-15-26(4,17-8-6-9-18(13-17)27(28,29)30)34-24(38)35-40-20-10-5-7-16(21(20)31)14-32-23(37)33-19-11-12-19/h5-10,13,19H,11-12,14-15,31H2,1-4H3,(H2,32,33,37)(H2,34,35,38)
InChIKeyPIBOUPHLRMOXAY-UHFFFAOYSA-N
XLogP5.06
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 55.06
H-Bond Donors ≤ 55
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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Related Compounds

[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate
CID 176654409
[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 176654413
[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 176654422
[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 169080846
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
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CID 119070514
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-cyclopropylpropanamide
CID 62626845
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537521
[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
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1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 176654417) is [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(NC(=O)NSc1cccc(CNC(=O)NC2CC2)c1N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is PIBOUPHLRMOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4S/c1-25(2,3)22(36)39-15-26(4,17-8-6-9-18(13-17)27(28,29)30)34-24(38)35-40-20-10-5-7-16(21(20)31)14-32-23(37)33-19-11-12-19/h5-10,13,19H,11-12,14-15,31H2,1-4H3,(H2,32,33,37)(H2,34,35,38).
What are the key properties of [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 581.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[(cyclopropylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176654417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).