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Chemical ID: 5914965

CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C(CC)c3ccccc3

Chemical ID:

5914965

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-phenyl-N-propyl-butanamide

SMILES [?]:

CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C(CC)c3ccccc3

InChi [?]:

InChI=1/C30H38N2O4S/c1-5-17-32(30(34)26(6-2)24-11-8-7-9-12-24)22-29(33)31(21-25-13-10-19-37-25)18-16-23-14-15-27(35-3)28(20-23)36-4/h7-15,19-20,26H,5-6,16-18,21-22H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,31,20,18,2,30,35,34,36,24,33,37,23,12,13,10,3,9,25,16,21,5,11,32,22,29,14,15,6,27,8,4,7,28,19,17,26/E:(8,9)(11,12)/rA:37cCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;s21;d22;s23;d24;s22s25;s4;d27;s27;s29;s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₈N₂O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6088
Area:	788.708
Solvation:	-7.10885
Coulombic:	-50.5588

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	522.7
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.46
LogP (Chemaxon):	4.96

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