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Chemical ID: 6770913

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)Nc4ccccc4C(=O)OC

Chemical ID:

6770913

Name [?]:

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

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)Nc4ccccc4C(=O)OC

InChi [?]:

InChI=1/C25H22N4O6S/c1-14-20-23(36-21(14)22(31)28-16-9-5-4-8-15(16)25(33)35-3)26-13-29(24(20)32)12-19(30)27-17-10-6-7-11-18(17)34-2/h4-11,13H,12H2,1-3H3,(H,27,30)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,21,36,30,29,16,17,31,28,15,18,10,6,2,32,27,14,19,11,3,23,24,4,8,33,5,13,26,7,12,25,9,34,20,35,22/rA:36nCCCCNCNCOCCONCCCCCCOCSCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s4;d2s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₆S
All Atoms:	58
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2907
Area:	729.619
Solvation:	-5.94973
Coulombic:	-91.0047

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.532
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.91
LogP (Chemaxon):	3.26

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