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Chemical ID: 5930178

CCC(c1ccccc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930178

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-phenylbutanoate

SMILES [?]:

CCC(c1ccccc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C29H31N3O2/c1-2-25(21-11-5-3-6-12-21)29(33)34-24-18-16-22(17-19-24)27-28(30-23-13-7-4-8-14-23)32-20-10-9-15-26(32)31-27/h3,5-6,9-12,15-20,23,25,30H,2,4,7-8,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,7,32,6,8,31,33,24,23,5,9,30,34,25,15,17,14,18,22,4,16,29,13,3,26,19,20,10,28,27,21,11,12/E:(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/rA:34cCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s20;s21;d22;s23;d24;s21s25;s19d26;s20;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	14.4032
Area:	690.658
Solvation:	-2.86329
Coulombic:	-46.0886

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.575
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.01
LogP (Chemaxon):	6.83

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