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Chemical ID: 7469966

c1ccc(cc1)CCCOC(=O)CCCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCc4c3cccc4

Chemical ID:

7469966

Name [?]:

3-phenylpropyl 5-(4-indolin-1-ylsulfonylphenyl)amino-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCc4c3cccc4

InChi [?]:

InChI=1/C28H30N2O5S/c31-27(13-6-14-28(32)35-21-7-10-22-8-2-1-3-9-22)29-24-15-17-25(18-16-24)36(33,34)30-20-19-23-11-4-5-12-26(23)30/h1-5,8-9,11-12,15-18H,6-7,10,13-14,19-21H2,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,35,34,14,8,3,5,7,36,33,15,13,20,24,21,23,30,29,9,4,31,19,22,32,16,11,18,28,17,12,26,27,10,25/E:(2,3)(8,9)(15,16)(17,18)(33,34)/CRV:36.6/rA:36cCCCCCCCCCOCOCCCCONCCCCCCSOONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s28;s29;s30;s28s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₅S
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5418
Area:	790.679
Solvation:	-5.22519
Coulombic:	-46.598

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	506.614
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.65
LogP (Chemaxon):	4.81

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