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Chemical ID: 5999551

CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NC5CC5

Chemical ID:

5999551

Name [?]:

N-cyclopropyl-2-[4-oxo-1-phenyl-8-(4-tert-butylphenyl)sulfonyl-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide

SMILES [?]:

CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NC5CC5

InChi [?]:

InChI=1/C28H36N4O4S/c1-27(2,3)21-9-13-24(14-10-21)37(35,36)31-17-15-28(16-18-31)26(34)30(19-25(33)29-22-11-12-22)20-32(28)23-7-5-4-6-8-23/h4-10,13-14,22H,11-12,15-20H2,1-3H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,3,4,28,27,29,26,30,6,10,36,37,7,9,16,18,15,19,31,23,5,35,25,8,32,20,2,17,34,22,14,24,33,21,12,13,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(35,36)/CRV:37.6/rA:37cCCCCCCCCCCSOONCCCCCCONCNCCCCCCCCONCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;s17s23;s24;s25;d26;s27;d28;d25s29;s22;s31;d32;s32;s34;s35;s35s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₄O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0744
Area:	758.711
Solvation:	-4.89343
Coulombic:	-53.7173

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	524.676
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.2
LogP (Chemaxon):	3.59

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