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Chemical ID: 4561267

CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CC5CC(C4)c6cccc(=O)n6C5)n(n1)C

Chemical ID:

4561267

Name [?]:

None

SMILES [?]:

CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CC5CC(C4)c6cccc(=O)n6C5)n(n1)C

InChi [?]:

InChI=1/C28H32N6O5S/c1-4-7-21-25-26(32(3)31-21)28(36)30-27(29-25)20-13-19(10-11-23(20)39-5-2)40(37,38)33-14-17-12-18(16-33)22-8-6-9-24(35)34(22)15-17/h6,8-11,13,17-18H,4-5,7,12,14-16H2,1-3H3,(H,29,30,36)

InChi Info:

AuxInfo=1/1/N:1,20,40,2,19,32,3,31,33,15,16,27,13,25,37,29,26,28,14,12,4,30,17,34,5,6,10,7,11,9,39,38,24,36,35,8,22,23,18,21/E:(37,38)/CRV:40.6/rA:40cCCCCCCCONCNCCCCCCOCCSOONCCCCCCCCCCONCNNC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;s14;d21;d21;s21;s24;s25;s26;s27;s24s28;s28;d30;s31;d32;s33;d34;s30s34;s26s36;s6;d4s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₆O₅S
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	3

ZAP Information [?]

Total:	12.0414
Area:	736.77
Solvation:	-6.37783
Coulombic:	-60.3658

Bond Count [?]

All:	45
Single:	33
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	564.657
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.88
LogP (Chemaxon):	2.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value