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Chemical ID: 5914377

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C(=O)C34CC5CC(C3)CC(C5)C4)C(C)(C)C

Chemical ID:

5914377

Name [?]:

N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-tert-butyl-adamantane-1-carboxamide

SMILES [?]:

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C(=O)C34CC5CC(C3)CC(C5)C4)C(C)(C)C

InChi [?]:

InChI=1/C30H40N2O2S/c1-21-10-11-26(35-21)19-31(18-22-8-6-5-7-9-22)27(33)20-32(29(2,3)4)28(34)30-15-23-12-24(16-30)14-25(13-23)17-30/h5-11,23-25H,12-20H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,33,34,35,13,12,14,11,15,3,4,25,28,30,27,23,31,9,7,18,2,10,26,24,29,5,16,20,32,22,8,19,17,21,6/E:(2,3,4)(6,7)(8,9)(12,13,14)(15,16,17)(23,24,25)/rA:35nCCCCCSCNCCCCCCCCOCNCOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s26;s28;s24s29;s22s29;s19;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₀N₂O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0035
Area:	654.247
Solvation:	-3.35272
Coulombic:	-35.8306

Bond Count [?]

All:	39
Single:	32
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	492.717
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.76
LogP (Chemaxon):	4.95

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