ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5998052

CC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)N(C)C)c3ccccc3

Chemical ID:

5998052

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)N(C)C)c3ccccc3

InChi [?]:

InChI=1/C21H31N5O3/c1-16(2)22-18(27)14-25-15-26(17-8-6-5-7-9-17)21(19(25)28)10-12-24(13-11-21)20(29)23(3)4/h5-9,16H,10-15H2,1-4H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,3,22,23,27,26,28,25,29,14,18,15,17,7,9,2,24,5,12,19,11,4,21,16,8,10,6,13,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:29cCCCNCOCNCNCCOCCNCCCONCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;s21;s21;s10;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₁N₅O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6271
Area:	603.05
Solvation:	-4.44921
Coulombic:	-70.597

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.503
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.25
LogP (Chemaxon):	0.84

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