ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5999162

CC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3cccc4c3cccc4)c5ccccc5

Chemical ID:

5999162

Name [?]:

3-(isopropylcarbamoylmethyl)-N,N-bis[3-(isopropylcarbamoylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-9-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

SMILES [?]:

CC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3cccc4c3cccc4)c5ccccc5

InChi [?]:

InChI=1/C29H33N5O3/c1-21(2)30-26(35)19-33-20-34(23-11-4-3-5-12-23)29(27(33)36)15-17-32(18-16-29)28(37)31-25-14-8-10-22-9-6-7-13-24(22)25/h3-14,21H,15-20H2,1-2H3,(H,30,35)(H,31,37)

InChi Info:

AuxInfo=1/1/N:1,3,35,34,36,30,29,24,31,25,33,37,28,23,14,18,15,17,7,9,2,26,32,27,22,5,12,19,11,4,21,16,8,10,6,13,20/E:(1,2)(4,5)(11,12)(15,16)(17,18)/rA:37cCCCNCOCNCNCCOCCNCCCONCCCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s10;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₃N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5103
Area:	729.07
Solvation:	-4.71641
Coulombic:	-77.0151

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	499.604
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.94
LogP (Chemaxon):	3.75

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