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Chemical ID: 6023123

COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCC4CCCC4

Chemical ID:

6023123

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3-cyclopentyl-N-(3-methoxypropyl)propanamide

SMILES [?]:

COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCC4CCCC4

InChi [?]:

InChI=1/C27H36N2O5S/c1-32-14-5-13-28(26(30)12-10-21-6-2-3-7-21)19-27(31)29(18-23-8-4-15-35-23)17-22-9-11-24-25(16-22)34-20-33-24/h4,8-9,11,15-16,21H,2-3,5-7,10,12-14,17-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,33,34,24,4,32,35,23,13,30,14,29,5,3,25,17,11,21,7,19,31,12,22,15,16,27,8,6,10,28,9,2,20,18,26/E:(2,3)(6,7)/rA:35nCOCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;d27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆N₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5705
Area:	773.634
Solvation:	-6.77039
Coulombic:	-57.8134

Bond Count [?]

All:	38
Single:	31
Double:	7
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	500.651
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.27
LogP (Chemaxon):	3.21

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