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Chemical ID: 5920822

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)CCc5ccccc5

Chemical ID:

5920822

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-3-phenyl-propanamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)CCc5ccccc5

InChi [?]:

InChI=1/C31H36N2O4S/c1-23-16-17-38-29(23)20-32(19-25-12-14-27-28(18-25)37-22-36-27)31(35)21-33(26-10-6-3-7-11-26)30(34)15-13-24-8-4-2-5-9-24/h2,4-5,8-9,12,14,16-18,26H,3,6-7,10-11,13,15,19-22H2,1H3

InChi Info:

AuxInfo=1/0/N:1,36,26,35,37,25,27,34,38,24,28,11,32,12,31,3,4,15,9,7,21,17,2,33,10,23,13,14,6,29,19,8,22,30,20,18,16,5/E:(4,5)(6,7)(8,9)(10,11)/rA:38nCCCCSCCNCCCCCCCOCOCOCNCCCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s22;d29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₆N₂O₄S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5416
Area:	760.65
Solvation:	-5.47465
Coulombic:	-51.6218

Bond Count [?]

All:	42
Single:	32
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	532.695
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.08
LogP (Chemaxon):	5.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value