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Chemical ID: 6198187

CCOC(=O)c1ccccc1NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)N4CCCCC4)C

Chemical ID:

6198187

Name [?]:

ethyl 2-[[9-methyl-2-oxo-3-(1-piperidylcarbonylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-8-yl]carbonylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccccc1NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)N4CCCCC4)C

InChi [?]:

InChI=1/C24H26N4O5S/c1-3-33-24(32)16-9-5-6-10-17(16)26-21(30)20-15(2)19-22(34-20)25-14-28(23(19)31)13-18(29)27-11-7-4-8-12-27/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,34,2,31,8,9,30,32,7,10,29,33,25,21,16,6,11,26,17,15,13,18,23,4,20,12,28,22,27,14,24,5,3,19/E:(7,8)(11,12)/rA:34nCCOCOCCCCCCNCOCCCCSNCNCOCCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;d15;s16;d17;s15s18;s18;d20;s21;s17s22;d23;s22;s25;d26;s26;s28;s29;s30;s31;s28s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₄O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0753
Area:	708.126
Solvation:	-4.62789
Coulombic:	-79.021

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	482.553
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.86
LogP (Chemaxon):	2.66

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