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Chemical ID: 7377105

Cc1ccc(cc1)NC(=O)CSC(C)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3

Chemical ID:

7377105

Name [?]:

1-adamantylmethylcarbamoylmethyl 2-(p-tolylcarbamoylmethylsulfanyl)propanoate

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSC(C)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3

InChi [?]:

InChI=1/C25H34N2O4S/c1-16-3-5-21(6-4-16)27-23(29)14-32-17(2)24(30)31-13-22(28)26-15-25-10-18-7-19(11-25)9-20(8-18)12-25/h3-6,17-20H,7-15H2,1-2H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,14,3,7,4,6,26,29,31,28,24,32,18,11,22,2,13,27,25,30,5,19,9,15,23,21,8,20,10,16,17,12/E:(3,4)(5,6)(7,8,9)(10,11,12)(18,19,20)/rA:32cCCCCCCCNCOCSCCCOOCCONCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s13;d15;s15;s17;s18;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₄N₂O₄S
All Atoms:	66
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4431
Area:	716.565
Solvation:	-5.47105
Coulombic:	-60.6158

Bond Count [?]

All:	35
Single:	29
Double:	6
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	458.615
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.81
LogP (Chemaxon):	3.43

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value