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Chemical ID: 6023255

C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCc4ccccc4

Chemical ID:

6023255

Name [?]:

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

SMILES [?]:

C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCc4ccccc4

InChi [?]:

InChI=1/C27H28N2O4S/c1-2-14-28(26(30)13-11-21-7-4-3-5-8-21)19-27(31)29(18-23-9-6-15-34-23)17-22-10-12-24-25(16-22)33-20-32-24/h2-10,12,15-16H,1,11,13-14,17-20H2

InChi Info:

AuxInfo=1/0/N:1,2,32,31,33,22,30,34,21,11,28,12,27,3,23,15,9,19,5,17,29,10,20,13,14,25,6,4,8,26,7,18,16,24/E:(4,5)(7,8)/rA:34nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9072
Area:	729.064
Solvation:	-5.31944
Coulombic:	-52.8342

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	476.588
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.72
LogP (Chemaxon):	4.27

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