Chemical ID: 7469760

CCCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
Chemical ID:
7469760
Name [?]:
3-phenylpropyl 5-[(4-butanoylaminobenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate
SMILES [?]:
CCCC(=O)Nc1ccc(cc1)C(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2
InChi [?]:
InChI=1/C26H32N4O5S/c1-2-8-22(31)27-21-16-14-20(15-17-21)25(34)29-30-26(36)28-23(32)12-6-13-24(33)35-18-7-11-19-9-4-3-5-10-19/h3-5,9-10,14-17H,2,6-8,11-13,18H2,1H3,(H,27,31)(H,29,34)(H2,28,30,32,36)
InChi Info:
AuxInfo=1/1/N:1,2,34,33,35,23,29,3,32,36,30,22,24,9,11,8,12,28,31,10,7,4,20,25,13,17,6,19,15,16,5,21,26,14,27,18/E:(4,5)(9,10)(14,15)(16,17)/rA:36nCCCCONCCCCCCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;s19;d20;s20;s22;s23;s24;d25;s25;s27;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N4O5S
All Atoms:68
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:14.3904
Area:853.684
Solvation:-6.95168
Coulombic:-85.2084
Bond Count [?]
All:37
Single:26
Double:11
Rotors:19
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:512.622
H-Bond Donors:4
H-Bond Acceptors:9
XLogP:3.78
LogP (Chemaxon):3.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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