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Chemical ID: 6693115
Chemical ID:
6693115
Name [?]:
N-[1-[(2-fluorophenyl)methylcarbamoyl]-2-phenyl-ethyl]-2-(2-formamido-4-methylsulfanyl-butanoyl)amino-4-methyl-pentanamide
SMILES [?]:
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccccc2F)NC(=O)C(CCSC)NC=O
InChi [?]:
InChI=1/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-9-5-4-6-10-20)26(35)30-17-21-11-7-8-12-22(21)29/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,3,35,14,13,15,23,24,12,16,22,25,32,33,4,10,20,37,2,11,21,26,31,5,9,17,29,6,27,19,36,28,8,38,18,30,7,34/E:(1,2)(5,6)(9,10)/rA:38cCCCCCCONCCCCCCCCCONCCCCCCCFNCOCCCSCNCO/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s5;s28;d29;s29;s31;s32;s33;s34;s31;s36;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37FN4O4S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.0436 |
Area: | 804.579 |
Solvation: | -7.07089 |
Coulombic: | -89.3892 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 544.682 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 4.29 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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