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Chemical ID: 6045736

CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2

Chemical ID:

6045736

Name [?]:

N-(2-methylsulfonylsulfanylethyl)-6-[5-(3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-8-yl)pentanoylamino]hexanamide

SMILES [?]:

CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2

InChi [?]:

InChI=1/C19H34N4O5S3/c1-31(27,28)30-12-11-21-17(25)8-3-2-6-10-20-16(24)9-5-4-7-15-18-14(13-29-15)22-19(26)23-18/h14-15,18H,2-13H2,1H3,(H,20,24)(H,21,25)(H2,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,13,12,21,20,14,22,11,19,15,7,6,26,25,23,17,9,24,29,16,8,28,31,18,10,30,3,4,27,5,2/E:(27,28)/CRV:31.6/rA:31cCSOOSCCNCOCCCCCNCOCCCCCCCCSNCON/rB:s1;d2;d2;s2;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;d17;s17;s19;s20;s21;s22;s23;s24;s25;s23s26;s25;s28;d29;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₃₄N₄O₅S₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	3

ZAP Information [?]

Total:	12.8299
Area:	789.807
Solvation:	-6.91529
Coulombic:	-75.8654

Bond Count [?]

All:	32
Single:	27
Double:	5
Rotors:	17
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	494.695
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	0.73
LogP (Chemaxon):	-0.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value