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Chemical ID: 6159284

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3ccc(cc3)OC)NCc4ccc(cc4)N(C)C)C1

Chemical ID:

6159284

Name [?]:

ethyl 8-[(4-dimethylaminophenyl)methylamino]-9-[(4-methoxyphenyl)carbamoyl]-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-4-carboxylate

SMILES [?]:

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3ccc(cc3)OC)NCc4ccc(cc4)N(C)C)C1

InChi [?]:

InChI=1/C27H32N4O4S/c1-5-35-27(33)31-15-14-22-23(17-31)36-26(28-16-18-6-10-20(11-7-18)30(2)3)24(22)25(32)29-19-8-12-21(34-4)13-9-19/h6-13,28H,5,14-17H2,1-4H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,34,35,24,2,28,32,18,22,29,31,19,21,8,7,26,36,27,17,30,20,9,10,13,14,12,4,25,16,33,6,15,5,23,3,11/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:36nCCOCONCCCCSCCCONCCCCCCOCNCCCCCCCNCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s12;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;s33;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₄O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.712
Area:	791.537
Solvation:	-5.07647
Coulombic:	-76.4146

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	508.634
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.77
LogP (Chemaxon):	4.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value