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Chemical ID: 3967735

c1ccc2cc(ccc2c1)S(=O)(=O)NCC(=O)NC(Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4

Chemical ID:

3967735

Name [?]:

N-[2-(4-amidinophenyl)-1-(1-piperidylcarbonyl)ethyl]-2-(2-naphthylsulfonylamino)acetamide

SMILES [?]:

c1ccc2cc(ccc2c1)S(=O)(=O)NCC(=O)NC(Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4

InChi [?]:

InChI=1/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)

InChi Info:

AuxInfo=1/1/N:35,1,2,34,36,10,3,22,26,23,25,8,7,33,37,20,5,15,21,9,24,4,6,19,16,27,30,28,29,14,18,32,17,31,12,13,11/E:(4,5)(8,9)(10,11)(14,15)(28,29)(35,36)/CRV:37.6/rA:37cCCCCCCCCCCSOONCCONCCCCCCCCCNNCONCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;d11;s11;s14;s15;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s24;w27;s27;s19;d30;s30;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₅O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9569
Area:	778.933
Solvation:	-5.51646
Coulombic:	-78.9507

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	521.632
H-Bond Donors:	5
H-Bond Acceptors:	9
XLogP:	3.07
LogP (Chemaxon):	-0.03

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