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Chemical ID: 7377037

CC(C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)CCNC2=NS(=O)(=O)c3c2cccc3

Chemical ID:

7377037

Name [?]:

1-[(4-acetylphenyl)carbamoyl]ethyl 3-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]propanoate

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)CCNC2=NS(=O)(=O)c3c2cccc3

InChi [?]:

InChI=1/C21H21N3O6S/c1-13(25)15-7-9-16(10-8-15)23-21(27)14(2)30-19(26)11-12-22-20-17-5-3-4-6-18(17)31(28,29)24-20/h3-10,14H,11-12H2,1-2H3,(H,22,24)(H,23,27)

InChi Info:

AuxInfo=1/1/N:14,1,29,30,28,31,8,10,7,11,18,19,12,2,9,6,27,26,16,21,3,20,5,22,13,17,4,24,25,15,23/E:(7,8)(9,10)(28,29)/CRV:31.6/rA:31cCCCONCCCCCCCOCOCOCCNCNSOOCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s16;s18;s19;s20;d21;s22;d23;d23;s23;s21s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₆S
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4643
Area:	690.579
Solvation:	-5.80014
Coulombic:	-64.2962

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.474
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.48
LogP (Chemaxon):	1.6

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