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Chemical ID: 3977770

c1ccc(cc1)CNCCN2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccc(cc4)C=Cc5ccccc5

Chemical ID:

3977770

Name [?]:

7-(2-benzylaminoethyl)-4-(hydroxymethyl)-6,8-dioxo-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

c1ccc(cc1)CNCCN2C(=O)C3C(NC(C3C2=O)(CO)C(=O)O)c4ccc(cc4)C=Cc5ccccc5

InChi [?]:

InChI=1/C31H31N3O5/c35-20-31(30(38)39)26-25(28(36)34(29(26)37)18-17-32-19-23-9-5-2-6-10-23)27(33-31)24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21/h1-16,25-27,32-33,35H,17-20H2,(H,38,39)

InChi Info:

AuxInfo=1/1/N:37,1,36,38,2,6,35,39,3,5,33,32,28,30,27,31,9,10,7,21,34,29,4,26,14,18,15,12,19,23,17,8,16,11,22,13,20,24,25/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(38,39)/rA:39cCCCCCCCNCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;s15;s16;s14s17;s11s18;d19;s17;s21;s17;d23;s23;s15;s26;d27;s28;d29;d26s30;s29;w32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₁N₃O₅
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	4

ZAP Information [?]

Total:	12.0473
Area:	789.671
Solvation:	-7.69443
Coulombic:	-86.5983

Bond Count [?]

All:	43
Single:	30
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	525.595
H-Bond Donors:	4
H-Bond Acceptors:	8
XLogP:	2.55
LogP (Chemaxon):	0.22

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