Chemical ID: 6915541

c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
Chemical ID:
6915541
Name [?]:
1-(2-amino-3-phenyl-propanoyl)-N-[1-(2-chloroacetyl)-4-guanidino-butyl]-pyrrolidine-2-carboxamide
SMILES [?]:
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
InChi [?]:
InChI=1/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,13,3,5,20,14,22,12,7,29,4,8,19,15,27,16,9,24,30,31,25,26,23,18,11,28,17,10/E:(2,3)(6,7)(24,25)/rA:31cCCCCCCCCCONCCCCCONCCCCNCNNCOCClN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;w24;s24;s19;d27;s27;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H31ClN6O3
All Atoms:62
Heavy Atoms:31
Chiral Atoms:3
ZAP Information [?]
Total:10.2588
Area:721.197
Solvation:-7.77114
Coulombic:-94.695
Bond Count [?]
All:32
Single:25
Double:7
Rotors:14
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:450.962
H-Bond Donors:7
H-Bond Acceptors:9
XLogP:0.81
LogP (Chemaxon):0.33

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Descriptor Annotations

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