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Chemical ID: 6004970

Cc1cc(no1)NC(=O)CN(CCN2CCCC2)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

6004970

Name [?]:

N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-(2-pyrrolidin-1-ylethyl)-4-tert-butyl-benzamide

SMILES [?]:

Cc1cc(no1)NC(=O)CN(CCN2CCCC2)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C23H32N4O3/c1-17-15-20(25-30-17)24-21(28)16-27(14-13-26-11-5-6-12-26)22(29)18-7-9-19(10-8-18)23(2,3)4/h7-10,15H,5-6,11-14,16H2,1-4H3,(H,24,25,28)

InChi Info:

AuxInfo=1/1/N:1,28,29,30,16,17,22,26,23,25,15,18,13,12,3,10,2,21,24,4,8,19,27,7,5,14,11,9,20,6/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCNONCOCNCCNCCCCCOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s14s17;s11;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₂N₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2144
Area:	658.227
Solvation:	-4.24126
Coulombic:	-47.2515

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	412.525
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.77
LogP (Chemaxon):	3.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value