Chemical ID: 6025098

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C34CC5CC(C3)CC(C5)C4
Chemical ID:
6025098
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-adamantane-1-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C30H40N2O2S/c1-21(2)17-32(29(34)30-14-24-11-25(15-30)13-26(12-24)16-30)20-28(33)31(18-23-7-5-4-6-8-23)19-27-22(3)9-10-35-27/h4-10,21,24-26H,11-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,13,12,14,11,15,3,4,29,32,34,31,27,35,20,9,7,18,21,2,10,30,28,33,6,16,24,26,8,19,17,25,5/E:(1,2)(5,6)(7,8)(11,12,13)(14,15,16)(24,25,26)/rA:35nCCCCSCCNCCCCCCCCOCNCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;s26;s27;s28;s29;s26s30;s30;s32;s28s33;s26s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H40N2O2S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:13.8491
Area:687.457
Solvation:-3.33735
Coulombic:-36.9784
Bond Count [?]
All:39
Single:32
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:492.717
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.83
LogP (Chemaxon):5.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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