ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6041851

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

Chemical ID:

6041851

Name [?]:

5-[[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]carbonylmethyl]-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C26H31N3O5/c1-26(2,3)19-5-7-21-20(13-19)29(25(31)16-32-21)15-24(30)28-10-8-27(9-11-28)14-18-4-6-22-23(12-18)34-17-33-22/h4-7,12-13H,8-11,14-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,27,6,28,7,21,23,20,24,31,10,25,16,14,33,26,5,9,8,29,30,17,12,2,22,19,11,18,13,15,34,32/E:(1,2,3)(8,9)(10,11)/rA:34nCCCCCCCCCCNCOCOCCONCCNCCCCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s17;s19;s20;s21;s22;s19s23;s22;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7779
Area:	694.546
Solvation:	-6.58574
Coulombic:	-62.0731

Bond Count [?]

All:	38
Single:	30
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	465.542
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.04
LogP (Chemaxon):	2.66

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