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Chemical ID: 6159265

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3cc(ccc3OC)OC)NCc4ccc(cc4)OC)C1

Chemical ID:

6159265

Name [?]:

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

SMILES [?]:

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3cc(ccc3OC)OC)NCc4ccc(cc4)OC)C1

InChi [?]:

InChI=1/C27H31N3O6S/c1-5-36-27(32)30-13-12-20-23(16-30)37-26(28-15-17-6-8-18(33-2)9-7-17)24(20)25(31)29-21-14-19(34-3)10-11-22(21)35-4/h6-11,14,28H,5,12-13,15-16H2,1-4H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,36,26,24,2,30,34,31,33,20,21,8,7,18,28,37,29,32,19,9,17,22,10,13,14,12,4,27,16,6,15,5,35,25,23,3,11/E:(6,7)(8,9)/rA:37nCCOCONCCCCSCCCONCCCCCCOCOCNCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s19;s25;s12;s27;s28;s29;d30;s31;d32;d29s33;s32;s35;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₃O₆S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8198
Area:	797.688
Solvation:	-7.12246
Coulombic:	-84.3103

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	525.618
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.39
LogP (Chemaxon):	3.82

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