ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3920725

CCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c2ccc(cc2)OC

Chemical ID:

3920725

Name [?]:

2-[2-furylmethyl-[2-(4-methoxyphenyl)sulfonylaminoacetyl]-amino]-N-tert-butyl-pentanamide

SMILES [?]:

CCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c2ccc(cc2)OC

InChi [?]:

InChI=1/C23H33N3O6S/c1-6-8-20(22(28)25-23(2,3)4)26(16-18-9-7-14-32-18)21(27)15-24-33(29,30)19-12-10-17(31-5)11-13-19/h7,9-14,20,24H,6,8,15-16H2,1-5H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,9,10,11,33,2,16,3,15,28,30,27,31,17,21,13,29,14,26,4,19,5,8,22,7,12,20,6,24,25,32,18,23/E:(2,3,4)(10,11)(12,13)(29,30)/CRV:33.6/rA:33cCCCCCONCCCCNCCCCCOCOCNSOOCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s8;s8;s4;s12;s13;d14;s15;d16;s14s17;s12;d19;s19;s21;s22;d23;d23;s23;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃N₃O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4495
Area:	698.256
Solvation:	-7.00692
Coulombic:	-62.1958

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.591
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.43
LogP (Chemaxon):	1.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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