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Chemical ID: 6671723
Chemical ID:
6671723
Name [?]:
benzyl 2-[2-(2-benzyloxycarbonylaminoacetyl)aminoacetyl]amino-4-methyl-pentanoate
SMILES [?]:
CC(C)CC(C(=O)OCc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
InChi [?]:
InChI=1/C25H31N3O6/c1-18(2)13-21(24(31)33-16-19-9-5-3-6-10-19)28-23(30)15-26-22(29)14-27-25(32)34-17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,26,29)(H,27,32)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,3,13,32,12,14,31,33,11,15,30,34,4,23,19,9,28,2,10,29,5,21,17,6,25,20,24,16,22,18,7,26,8,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:34cCCCCCCOOCCCCCCCNCOCNCOCNCOOCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s5;s16;d17;s17;s19;s20;d21;s21;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8638 |
Area: | 784.927 |
Solvation: | -4.75938 |
Coulombic: | -98.1536 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 469.53 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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