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Chemical ID: 6915541
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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