Chemical ID: 4581755

CC(C)CC(C(=O)N1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(C)c3ccccc3)N
Chemical ID:
4581755
Name [?]:
1-(2-amino-4-methyl-pentanoyl)-N-[2-phenyl-1-(1-phenylethylcarbamoyl)ethyl]-piperidine-4-carboxamide
SMILES [?]:
CC(C)CC(C(=O)N1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(C)c3ccccc3)N
InChi [?]:
InChI=1/C29H40N4O3/c1-20(2)18-25(30)29(36)33-16-14-24(15-17-33)27(34)32-26(19-22-10-6-4-7-11-22)28(35)31-21(3)23-12-8-5-9-13-23/h4-13,20-21,24-26H,14-19,30H2,1-3H3,(H,31,35)(H,32,34)
InChi Info:
AuxInfo=1/1/N:1,3,29,22,33,21,23,32,34,20,24,31,35,10,12,9,13,4,18,2,28,19,30,11,5,17,14,25,6,36,27,16,8,15,26,7/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36cCCCCCCONCCCCCCONCCCCCCCCCONCCCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s17;d25;s25;s27;s28;s28;s30;d31;s32;d33;d30s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H40N4O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:3
ZAP Information [?]
Total:13.9792
Area:750.402
Solvation:-4.78087
Coulombic:-73.3393
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:492.653
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:3.79
LogP (Chemaxon):3.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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