Ifl Protocol

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₅₇H₆₄FN₁₃O₁₅

Molecular Weight

1190.2 g/mol

InChI Key

JYEFSHLLTQIXIO-SMNQTINBSA-N

1 2D Structure

Ifl Protocol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;5-fluoro-1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C33H38N4O6.C20H23N7O7.C4H3FN2O2/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;5-2-1-6-4(9)7-3(2)8/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);1H,(H2,6,7,8,9)/t33-;12?,13-;/m00./s1

2.1.3 InChI Key

JYEFSHLLTQIXIO-SMNQTINBSA-N

2.1.4 Canonical SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F

2.1.5 Isomeric SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F

2.2 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₆₄FN₁₃O₁₅
Molecular Weight	1190.2 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	14
Exact Mass	1189.46288655 g/mol
Monoisotopic Mass	1189.46288655 g/mol
Topological Polar Surface Area	386 A^2
Heavy Atom Count	86
Formal Charge	0
Complexity	2310
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3