Chemical ID: 7469809

CC(C)(C)c1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
Chemical ID:
7469809
Name [?]:
3-phenylpropyl 5-oxo-5-[(4-tert-butylbenzoyl)aminothiocarbamoylamino]pentanoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C26H33N3O4S/c1-26(2,3)21-16-14-20(15-17-21)24(32)28-29-25(34)27-22(30)12-7-13-23(31)33-18-8-11-19-9-5-4-6-10-19/h4-6,9-10,14-17H,7-8,11-13,18H2,1-3H3,(H,28,32)(H2,27,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,32,31,33,21,27,30,34,28,20,22,7,9,6,10,26,29,8,5,18,23,11,15,2,17,13,14,19,24,12,25,16/E:(1,2,3)(5,6)(9,10)(14,15)(16,17)/rA:34nCCCCCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;s22;d23;s23;s25;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N3O4S
All Atoms:67
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:14.639
Area:807.647
Solvation:-5.55218
Coulombic:-67.5075
Bond Count [?]
All:35
Single:25
Double:10
Rotors:16
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:483.624
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:5.53
LogP (Chemaxon):5.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue