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Chemical ID: 6011039

CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3ccccc3F)c4ccccc4

Chemical ID:

6011039

Name [?]:

3-(2-methylbutylcarbamoylmethyl)-N,N-bis[3-(2-methylbutylcarbamoylmethyl)-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 [?]:

CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3ccccc3F)c4ccccc4

InChi [?]:

InChI=1/C27H34FN5O3/c1-3-20(2)17-29-24(34)18-32-19-33(21-9-5-4-6-10-21)27(25(32)35)13-15-31(16-14-27)26(36)30-23-12-8-7-11-22(23)28/h4-12,20H,3,13-19H2,1-2H3,(H,29,34)(H,30,36)

InChi Info:

AuxInfo=1/1/N:1,4,2,34,33,35,27,26,32,36,28,25,16,20,17,19,5,9,11,3,31,29,24,7,14,21,13,30,6,23,18,10,12,8,15,22/E:(5,6)(9,10)(13,14)(15,16)/rA:36cCCCCCNCOCNCNCCOCCNCCCONCCCCCCFCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;s10s13;d14;s13;s16;s17;s18;s13s19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s12;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄FN₅O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	13.3098
Area:	729.028
Solvation:	-4.91586
Coulombic:	-81.1441

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.589
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.6
LogP (Chemaxon):	3.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value