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Chemical ID: 6942718

CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

Chemical ID:

6942718

Name [?]:

3-nitro-4-pyrrolidin-1-yl-N-[4-(4-tert-butylbenzoyl)aminophenyl]-benzamide

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCC4

InChi [?]:

InChI=1/C28H30N4O4/c1-28(2,3)21-9-6-19(7-10-21)26(33)29-22-11-13-23(14-12-22)30-27(34)20-8-15-24(25(18-20)32(35)36)31-16-4-5-17-31/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,33)(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,3,4,34,35,7,9,24,6,10,15,19,16,18,25,33,36,28,8,23,5,14,17,26,27,11,21,2,13,20,32,29,12,22,30,31/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)(35,36)/CRV:32.5/rA:36nCCCCCCCCCCCONCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;s26;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₄O₄
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46464
Area:	747.402
Solvation:	-10.2204
Coulombic:	-60.2967

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	486.562
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.84
LogP (Chemaxon):	6.33

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