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Chemical ID: 5781811

CCC(C)c1ccc(cc1)NC(=O)CSCCCCSCC(=O)Nc2ccc(cc2)C(C)CC

Chemical ID:

5781811

Name [?]:

N-(4-sec-butylphenyl)-2-[4-[(4-sec-butylphenyl)carbamoylmethylsulfanyl]butylsulfanyl]acetamide

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)CSCCCCSCC(=O)Nc2ccc(cc2)C(C)CC

InChi [?]:

InChI=1/C28H40N2O2S2/c1-5-21(3)23-9-13-25(14-10-23)29-27(31)19-33-17-7-8-18-34-20-28(32)30-26-15-11-24(12-16-26)22(4)6-2/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,29,31)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,34,4,32,2,33,17,18,6,10,27,29,7,9,26,30,16,19,14,21,3,31,5,28,8,25,12,22,11,24,13,23,15,20/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/rA:34cCCCCCCCCCCNCOCSCCCCSCCONCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s18;s19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₄₀N₂O₂S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	16.1833
Area:	846.831
Solvation:	-4.98744
Coulombic:	-44.2179

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	17
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	500.761
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.89
LogP (Chemaxon):	7.01

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value