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Chemical ID: 6159266

CCN(CC)c1ccc(cc1)CNc2c(c3c(s2)CN(CC3)C(=O)OCC)C(=O)Nc4cc(ccc4OC)OC

Chemical ID:

6159266

Name [?]:

ethyl 8-[(4-diethylaminophenyl)methylamino]-9-[(2,5-dimethoxyphenyl)carbamoyl]-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-4-carboxylate

SMILES [?]:

CCN(CC)c1ccc(cc1)CNc2c(c3c(s2)CN(CC3)C(=O)OCC)C(=O)Nc4cc(ccc4OC)OC

InChi [?]:

InChI=1/C30H38N4O5S/c1-6-33(7-2)21-11-9-20(10-12-21)18-31-29-27(23-15-16-34(19-26(23)40-29)30(36)39-8-3)28(35)32-24-17-22(37-4)13-14-25(24)38-5/h9-14,17,31H,6-8,15-16,18-19H2,1-5H3,(H,32,35)

InChi Info:

AuxInfo=1/1/N:1,5,27,40,38,2,4,26,8,10,7,11,34,35,22,21,32,12,19,9,6,33,16,31,36,17,15,28,14,23,13,30,3,20,29,24,39,37,25,18/E:(1,2)(6,7)(9,10)(11,12)/rA:40nCCNCCCCCCCCCNCCCCSCNCCCOOCCCONCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s20;d23;s23;s25;s26;s15;d28;s28;s30;s31;d32;s33;d34;d31s35;s36;s37;s33;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₈N₄O₅S
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	0

ZAP Information [?]

Total:	15.5468
Area:	870.277
Solvation:	-6.21014
Coulombic:	-83.654

Bond Count [?]

All:	43
Single:	33
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	566.713
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.53
LogP (Chemaxon):	5.03

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