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Chemical ID: 7469491

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCC3

Chemical ID:

7469491

Name [?]:

3-phenylpropyl 5-oxo-5-[(4-pyrrolidin-1-ylsulfonylphenyl)thiocarbamoylamino]pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCC3

InChi [?]:

InChI=1/C25H31N3O5S2/c29-23(11-6-12-24(30)33-19-7-10-20-8-2-1-3-9-20)27-25(34)26-21-13-15-22(16-14-21)35(31,32)28-17-4-5-18-28/h1-3,8-9,13-16H,4-7,10-12,17-19H2,(H2,26,27,29,34)

InChi Info:

AuxInfo=1/1/N:1,2,6,33,34,14,8,3,5,7,15,13,23,27,24,26,32,35,9,4,22,25,16,11,19,21,18,31,17,12,29,30,10,20,28/E:(2,3)(4,5)(8,9)(13,14)(15,16)(17,18)(31,32)/CRV:35.6/rA:35nCCCCCCCCCOCOCCCCONCSNCCCCCCSOONCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;d28;s28;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₅S₂
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4696
Area:	805.968
Solvation:	-5.67961
Coulombic:	-57.0762

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	517.663
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.6
LogP (Chemaxon):	3.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value