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Chemical ID: 6012558

CCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)OCC)C(=O)C(CC)c4ccccc4

Chemical ID:

6012558

Name [?]:

N-[[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-2-phenyl-N-propyl-butanamide

SMILES [?]:

CCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)OCC)C(=O)C(CC)c4ccccc4

InChi [?]:

InChI=1/C34H41N3O3/c1-4-21-37(34(39)30(5-2)27-12-8-7-9-13-27)25-33(38)36(24-26-16-18-29(19-17-26)40-6-3)22-20-28-23-35-32-15-11-10-14-31(28)32/h7-19,23,30,35H,4-6,20-22,24-25H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,29,2,33,28,38,37,39,17,18,36,40,16,19,22,26,23,25,10,3,9,12,20,5,21,35,11,24,32,15,14,6,30,13,8,4,7,31,27/E:(8,9)(12,13)(16,17)(18,19)/rA:40cCCCNCCONCCCCNCCCCCCCCCCCCCOCCCOCCCCCCCCC/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;s27;s28;s4;d30;s30;s32;s33;s32;s35;d36;s37;d38;d35s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₄H₄₁N₃O₃
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	1

ZAP Information [?]

Total:	14.914
Area:	820.571
Solvation:	-5.6003
Coulombic:	-54.6063

Bond Count [?]

All:	43
Single:	31
Double:	12
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	539.708
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.25
LogP (Chemaxon):	6.54

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