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Chemical ID: 6024057

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCN3CCCC3)C(=O)CC(C)C

Chemical ID:

6024057

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide

SMILES [?]:

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCN3CCCC3)C(=O)CC(C)C

InChi [?]:

InChI=1/C29H43N3O4S/c1-22(2)18-28(33)32(16-15-30-12-6-7-13-30)21-29(34)31(20-27-23(3)11-17-37-27)14-10-24-8-9-25(35-4)26(19-24)36-5/h8-9,11,17,19,22H,6-7,10,12-16,18,20-21H2,1-5H3

InChi Info:

AuxInfo=1/0/N:36,37,1,20,18,29,30,12,13,10,3,28,31,9,26,25,4,34,16,7,23,35,2,11,14,15,6,32,21,27,8,24,33,22,19,17,5/E:(1,2)(6,7)(12,13)/rA:37nCCCCSCCNCCCCCCCCOCOCCOCNCCNCCCCCOCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s27;s28;s29;s27s30;s24;d32;s32;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₄₃N₃O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0383
Area:	785.293
Solvation:	-7.59399
Coulombic:	-52.1607

Bond Count [?]

All:	39
Single:	32
Double:	7
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	529.736
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.2
LogP (Chemaxon):	3.47

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