Chemical ID: 6693115

CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccccc2F)NC(=O)C(CCSC)NC=O
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

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Descriptor Annotations

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