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Chemical ID: 5980102

CC(C)c1c(cnc2n1nc(c2)C(C)(C)C)C(=O)NCCC(c3ccccc3)c4ccccc4

Chemical ID:

5980102

Name [?]:

N-(3,3-diphenylpropyl)-5-isopropyl-8-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

CC(C)c1c(cnc2n1nc(c2)C(C)(C)C)C(=O)NCCC(c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C29H34N4O/c1-20(2)27-24(19-31-26-18-25(29(3,4)5)32-33(26)27)28(34)30-17-16-23(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,18-20,23H,16-17H2,1-5H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,3,14,15,16,26,32,25,27,31,33,24,28,30,34,21,20,12,6,2,23,29,22,5,11,8,4,17,13,19,7,10,9,18/E:(1,2)(3,4,5)(6,7)(8,9,10,11)(12,13,14,15)(21,22)/rA:34nCCCCCCNCNNCCCCCCCONCCCCCCCCCCCCCCC/rB:s1;s2;s2;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s11;s13;s13;s13;s5;d17;s17;s19;s20;s21;s22;s23;d24;s25;d26;d23s27;s22;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₄N₄O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.9483
Area:	721.248
Solvation:	-3.08292
Coulombic:	-35.7988

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.607
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.02
LogP (Chemaxon):	6.7

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