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ANALYTICAL

5 Analytical Methods

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5 Analytical Methods

Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₇₅H₁₂₁N₂₃O₂₈S

Molecular Weight

1825.0 g/mol

InChI Key

MAAMCHVQLWJBKY-UHFFFAOYSA-N

1 2D Structure

Transferrin Fragment

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[2-[[5-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[(4-carbamimidamido-1-carboxybutyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C75H121N23O28S/c1-32(2)23-43(63(115)91-45(25-34(5)6)65(117)97-51(31-127)71(123)92-44(24-33(3)4)64(116)96-50(30-57(109)110)69(121)94-47(27-53(78)102)70(122)98-58(36(8)99)72(124)88-42(73(125)126)12-10-22-84-75(81)82)90-62(114)41(18-20-54(103)104)87-66(118)46(26-37-13-15-38(100)16-14-37)93-61(113)40(17-19-52(77)101)86-68(120)49(29-56(107)108)95-60(112)39(11-9-21-83-74(79)80)85-67(119)48(28-55(105)106)89-59(111)35(7)76/h13-16,32-36,39-51,58,99-100,127H,9-12,17-31,76H2,1-8H3,(H2,77,101)(H2,78,102)(H,85,119)(H,86,120)(H,87,118)(H,88,124)(H,89,111)(H,90,114)(H,91,115)(H,92,123)(H,93,113)(H,94,121)(H,95,112)(H,96,116)(H,97,117)(H,98,122)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,125,126)(H4,79,80,83)(H4,81,82,84)

2.1.3 InChI Key

MAAMCHVQLWJBKY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C)N

2.2 Create Date

2013-06-02

3 Chemical and Physical Properties

Molecular Formula	C₇₅H₁₂₁N₂₃O₂₈S
Molecular Weight	1825.0 g/mol
XLogP3	-9.5
Hydrogen Bond Donor Count	31
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	63
Exact Mass	1823.8472115 g/mol
Monoisotopic Mass	1823.8472115 g/mol
Topological Polar Surface Area	871 Å²
Heavy Atom Count	127
Formal Charge	0
Complexity	3870
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	16
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1