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Chemical ID: 6033544

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C5CC5

Chemical ID:

6033544

Name [?]:

N-cyclopropyl-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C5CC5

InChi [?]:

InChI=1/C27H28N4O3S/c1-18-6-8-20(9-7-18)26(34)31(23-10-11-23)16-24(32)29-27-28-22(17-35-27)14-25(33)30-13-12-19-4-2-3-5-21(19)15-30/h2-9,17,23H,10-16H2,1H3,(H,28,29,32)

InChi Info:

AuxInfo=1/1/N:1,28,29,27,30,3,7,4,6,34,35,25,24,20,32,11,18,2,26,5,31,17,33,12,21,8,15,16,14,23,10,13,22,9,19/E:(6,7)(8,9)(10,11)/rA:35nCCCCCCCCONCCONCNCCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s23s31;s10;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3727
Area:	725.902
Solvation:	-5.77485
Coulombic:	-58.1381

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.602
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.1
LogP (Chemaxon):	3.81

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