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Chemical ID: 6023061

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)Cc4ccc(cc4)OC

Chemical ID:

6023061

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-[2-methoxyethyl-[2-(4-methoxyphenyl)acetyl]-amino]-N-(2-thienylmethyl)acetamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)Cc4ccc(cc4)OC

InChi [?]:

InChI=1/C27H30N2O6S/c1-32-12-11-28(26(30)15-20-5-8-22(33-2)9-6-20)18-27(31)29(17-23-4-3-13-36-23)16-21-7-10-24-25(14-21)35-19-34-24/h3-10,13-14H,11-12,15-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,36,23,22,30,34,12,31,33,13,4,3,24,16,28,10,20,6,18,29,11,32,21,14,15,26,7,5,9,27,8,2,35,19,17,25/E:(5,6)(8,9)/rA:36nCOCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₆S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7199
Area:	753.082
Solvation:	-8.10712
Coulombic:	-64.8909

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	510.603
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.66
LogP (Chemaxon):	2.71

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