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Chemical ID: 7469614
Chemical ID:
7469614
Name [?]:
3-phenylpropyl 5-[(2-azepan-1-ylcarbonylphenyl)thiocarbamoylamino]-5-oxo-pentanoate
SMILES [?]:
c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)Nc2ccccc2C(=O)N3CCCCCC3
InChi [?]:
InChI=1/C28H35N3O4S/c32-25(17-10-18-26(33)35-21-11-14-22-12-4-3-5-13-22)30-28(36)29-24-16-7-6-15-23(24)27(34)31-19-8-1-2-9-20-31/h3-7,12-13,15-16H,1-2,8-11,14,17-21H2,(H2,29,30,32,36)
InChi Info:
AuxInfo=1/1/N:33,34,1,2,6,25,24,32,35,14,8,3,5,7,26,23,15,13,31,36,9,4,27,22,16,11,28,19,21,18,30,17,12,29,10,20/E:(1,2)(4,5)(8,9)(12,13)(19,20)/rA:36nCCCCCCCCCOCOCCCCONCSNCCCCCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s30;s31;s32;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N3O4S |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6441 |
Area: | 795.66 |
Solvation: | -5.24738 |
Coulombic: | -68.4471 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 509.661 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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