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Chemical ID: 5176304

CCC(C)(C)NC(=O)C(c1ccc(cc1)OC)N(Cc2cccs2)C(=O)CNC(=O)c3cccs3

Chemical ID:

5176304

Name [?]:

N-[[[1,1-dimethylpropylcarbamoyl-(4-methoxyphenyl)-methyl]-(2-thienylmethyl)carbamoyl]methyl]thiophene-2-carboxamide

SMILES [?]:

CCC(C)(C)NC(=O)C(c1ccc(cc1)OC)N(Cc2cccs2)C(=O)CNC(=O)c3cccs3

InChi [?]:

InChI=1/C26H31N3O4S2/c1-5-26(2,3)28-25(32)23(18-10-12-19(33-4)13-11-18)29(17-20-8-6-14-34-20)22(30)16-27-24(31)21-9-7-15-35-21/h6-15,23H,5,16-17H2,1-4H3,(H,27,31)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,4,5,17,2,22,33,21,32,11,15,12,14,23,34,27,19,10,13,20,31,25,9,29,7,3,28,6,18,26,30,8,16,24,35/E:(2,3)(10,11)(12,13)/rA:35cCCCCCNCOCCCCCCCOCNCCCCCSCOCNCOCCCCS/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;s9;s18;s19;d20;s21;d22;s20s23;s18;d25;s25;s27;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₄S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.884
Area:	732.855
Solvation:	-5.43741
Coulombic:	-69.771

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	513.674
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.86
LogP (Chemaxon):	2.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value