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Chemical ID: 6005940

CCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)COCc4ccccc4

Chemical ID:

6005940

Name [?]:

2-[(2-benzyloxyacetyl)-propyl-amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

SMILES [?]:

CCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)COCc4ccccc4

InChi [?]:

InChI=1/C31H34FN3O3/c1-2-17-34(31(37)23-38-22-25-8-4-3-5-9-25)21-30(36)35(20-24-12-14-27(32)15-13-24)18-16-26-19-33-29-11-7-6-10-28(26)29/h3-15,19,33H,2,16-18,20-23H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,36,35,37,17,18,34,38,16,19,22,26,23,25,10,3,9,12,20,5,32,30,21,33,11,24,15,14,6,28,27,13,4,8,7,29,31/E:(4,5)(8,9)(12,13)(14,15)/rA:38nCCCNCCONCCCCNCCCCCCCCCCCCCFCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s8;s20;s21;d22;s23;d24;d21s25;s24;s4;d28;s28;s30;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄FN₃O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5233
Area:	811.049
Solvation:	-7.75288
Coulombic:	-57.8441

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	515.618
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.95
LogP (Chemaxon):	5.29

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value