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Chemical ID: 6010988

CC1CCN(CC1)C(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)Nc4ccc(cc4)SC)c5ccccc5

Chemical ID:

6010988

Name [?]:

3-[(4-methyl-1-piperidyl)carbonylmethyl]-N,N-bis[3-[(4-methyl-1-piperidyl)carbonylmethyl]-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 [?]:

CC1CCN(CC1)C(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)Nc4ccc(cc4)SC)c5ccccc5

InChi [?]:

InChI=1/C29H37N5O3S/c1-22-12-16-31(17-13-22)26(35)20-33-21-34(24-6-4-3-5-7-24)29(27(33)36)14-18-32(19-15-29)28(37)30-23-8-10-25(38-2)11-9-23/h3-11,22H,12-21H2,1-2H3,(H,30,37)

InChi Info:

AuxInfo=1/1/N:1,32,36,35,37,34,38,26,30,27,29,3,7,17,21,4,6,18,20,10,12,2,25,33,28,8,15,22,14,24,5,19,11,13,9,16,23,31/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCNCCCOCNCNCCOCCNCCCONCCCCCCSCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;s13;s11s14;d15;s14;s17;s18;s19;s14s20;s19;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;s13;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₅O₃S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5438
Area:	772.854
Solvation:	-4.77756
Coulombic:	-72.0952

Bond Count [?]

All:	42
Single:	33
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	535.702
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.04
LogP (Chemaxon):	3.95

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