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Chemical ID: 7352416

CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC2CCC(CC2)C(=O)NC(CCC(=O)N)C(=O)O

Chemical ID:

7352416

Name [?]:

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

SMILES [?]:

CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC2CCC(CC2)C(=O)NC(CCC(=O)N)C(=O)O

InChi [?]:

InChI=1/C27H40N4O7/c1-27(2,3)38-26(37)31-21(15-17-7-5-4-6-8-17)24(34)29-16-18-9-11-19(12-10-18)23(33)30-20(25(35)36)13-14-22(28)32/h4-8,18-21H,9-16H2,1-3H3,(H2,28,32)(H,29,34)(H,30,33)(H,31,37)(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,3,4,14,13,15,12,16,22,26,23,25,31,32,10,20,11,21,24,30,9,33,27,17,36,6,2,35,19,29,8,34,28,18,37,38,7,5/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(35,36)/rA:38cCCCCOCONCCCCCCCCCONCCCCCCCCONCCCCONCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;s21;s22;s23;s24;s21s25;s24;d27;s27;s29;s30;s31;s32;d33;s33;s30;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₄O₇
All Atoms:	78
Heavy Atoms:	38
Chiral Atoms:	None

ZAP Information [?]

Total:	13.3798
Area:	803.985
Solvation:	-6.71982
Coulombic:	-126.69

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	17
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.63
LogP (Chemaxon):	None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value