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Chemical ID: 7469786

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2ccc(cc2)NC(=O)C3CC3

Chemical ID:

7469786

Name [?]:

3-phenylpropyl 5-[(4-cyclopropylcarbonylaminobenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2ccc(cc2)NC(=O)C3CC3

InChi [?]:

InChI=1/C26H30N4O5S/c31-22(9-4-10-23(32)35-17-5-8-18-6-2-1-3-7-18)28-26(36)30-29-25(34)20-13-15-21(16-14-20)27-24(33)19-11-12-19/h1-3,6-7,13-16,19H,4-5,8-12,17H2,(H,27,33)(H,29,34)(H2,28,30,31,36)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,8,3,5,7,15,13,35,36,26,30,27,29,9,4,34,25,28,16,11,32,23,19,31,18,22,21,17,12,33,24,10,20/E:(2,3)(6,7)(11,12)(13,14)(15,16)/rA:36nCCCCCCCCCOCOCCCCONCSNNCOCCCCCCNCOCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;d32;s32;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₅S
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.298
Area:	839.537
Solvation:	-6.6904
Coulombic:	-85.3713

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	18
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	510.606
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	3.17
LogP (Chemaxon):	3.43

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