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Chemical ID: 6915037

COC(=O)C(Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)CC3CCCN(C3)C(=N)N

Chemical ID:

6915037

Name [?]:

methyl 2-[2-(1-amidino-3-piperidyl)acetyl]amino-3-[4-(2-phenylethynyl)phenyl]-propanoate

SMILES [?]:

COC(=O)C(Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)CC3CCCN(C3)C(=N)N

InChi [?]:

InChI=1/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,27,16,20,26,14,13,9,11,8,12,28,6,24,30,15,10,7,25,5,22,3,31,32,33,21,29,23,4,2/E:(3,4)(6,7)(11,12)(13,14)(27,28)/rA:33cCOCOCCCCCCCCCCCCCCCCNCOCCCCCNCCNN/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;t13;s14;s15;d16;s17;d18;d15s19;s5;s21;d22;s22;s24;s25;s26;s27;s28;s25s29;s29;w31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₃
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	13.2065
Area:	735.96
Solvation:	-5.19247
Coulombic:	-75.7933

Bond Count [?]

All:	35
Single:	25
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.542
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	4.72
LogP (Chemaxon):	3.04

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