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Chemical ID: 6472055

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3ccc(cc3)C(=O)OC)NC(=O)Cc4ccc(cc4)OC)C1

Chemical ID:

6472055

Name [?]:

ethyl 9-[(4-methoxycarbonylphenyl)carbamoyl]-8-[2-(4-methoxyphenyl)acetyl]amino-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-4-carboxylate

SMILES [?]:

CCOC(=O)N1CCc2c(sc(c2C(=O)Nc3ccc(cc3)C(=O)OC)NC(=O)Cc4ccc(cc4)OC)C1

InChi [?]:

InChI=1/C28H29N3O7S/c1-4-38-28(35)31-14-13-21-22(16-31)39-26(30-23(32)15-17-5-11-20(36-2)12-6-17)24(21)25(33)29-19-9-7-18(8-10-19)27(34)37-3/h5-12H,4,13-16H2,1-3H3,(H,29,33)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,38,26,2,32,36,19,21,18,22,33,35,8,7,30,39,31,20,17,34,9,10,28,13,14,12,23,4,16,27,6,29,15,24,5,37,25,3,11/E:(5,6)(7,8)(9,10)(11,12)/rA:39nCCOCONCCCCSCCCONCCCCCCCOOCNCOCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s12;s27;d28;s28;s30;s31;d32;s33;d34;d31s35;s34;s37;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₇S
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6952
Area:	828.294
Solvation:	-7.01212
Coulombic:	-96.3126

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	551.612
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.93
LogP (Chemaxon):	3.05

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