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Chemical ID: 4576558

CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CCC(CC2)C(=O)NC(CCC(=O)N)C(=O)O

Chemical ID:

4576558

Name [?]:

5-amino-5-oxo-2-[[1-(3-phenyl-2-tert-butoxycarbonylamino-propanoyl)-4-piperidyl]carbonylamino]pentanoic acid

SMILES [?]:

CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CCC(CC2)C(=O)NC(CCC(=O)N)C(=O)O

InChi [?]:

InChI=1/C25H36N4O7/c1-25(2,3)36-24(35)28-19(15-16-7-5-4-6-8-16)22(32)29-13-11-17(12-14-29)21(31)27-18(23(33)34)9-10-20(26)30/h4-8,17-19H,9-15H2,1-3H3,(H2,26,30)(H,27,31)(H,28,35)(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,3,4,14,13,15,12,16,29,30,21,23,20,24,10,11,22,28,9,31,25,17,34,6,2,33,27,8,19,32,26,18,35,36,7,5/E:(1,2,3)(5,6)(7,8)(11,12)(13,14)(33,34)/rA:36cCCCCOCONCCCCCCCCCONCCCCCCONCCCCONCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;s21;s22;s19s23;s22;d25;s25;s27;s28;s29;s30;d31;s31;s28;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₆N₄O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	12.0527
Area:	743.379
Solvation:	-6.53183
Coulombic:	-121.188

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	504.576
H-Bond Donors:	5
H-Bond Acceptors:	11
XLogP:	0.83
LogP (Chemaxon):	0.35

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