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Chemical ID: 6007851

c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccco4)CC(=O)NCc5ccc6c(c5)OCO6

Chemical ID:

6007851

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-[8-(2-furylcarbonyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]dec-2-yl]-acetamide

SMILES [?]:

c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccco4)CC(=O)NCc5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C28H28N4O6/c33-25(29-16-20-8-9-22-24(15-20)38-19-37-22)17-31-18-32(21-5-2-1-3-6-21)28(27(31)35)10-12-30(13-11-28)26(34)23-7-4-14-36-23/h1-9,14-15H,10-13,16-19H2,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,22,3,5,21,31,32,13,17,14,16,23,35,29,25,8,37,30,4,33,20,34,26,18,10,12,28,15,9,7,27,19,11,24,38,36/E:(2,3)(5,6)(10,11)(12,13)/rA:38cCCCCCCNCNCOCCCNCCCOCCCCOCCONCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s7s10;s12;s13;s14;s15;s12s16;s15;d18;s18;d20;s21;d22;s20s23;s9;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s34;s36;s33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₄O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5994
Area:	742.067
Solvation:	-6.95223
Coulombic:	-87.2147

Bond Count [?]

All:	43
Single:	32
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	516.545
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.47
LogP (Chemaxon):	2.0

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