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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Nsc750394, Nsc-750394

Molecular Formula

C₃₉H₆₂N₁₀O₁₅

Molecular Weight

911.0 g/mol

InChI Key

NJSODKGEFNFGRI-UHFFFAOYSA-N

1 2D Structure

Urokinase

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[2-[[1-[1-[2-[[2-[[1-(2-acetamido-6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C39H62N10O15/c1-21(52)42-24(7-2-3-15-40)37(62)47-16-4-8-27(47)36(61)45-25(19-50)34(59)46-26(20-51)38(63)49-18-6-10-29(49)39(64)48-17-5-9-28(48)35(60)44-23(12-14-31(55)56)33(58)43-22(32(41)57)11-13-30(53)54/h22-29,50-51H,2-20,40H2,1H3,(H2,41,57)(H,42,52)(H,43,58)(H,44,60)(H,45,61)(H,46,59)(H,53,54)(H,55,56)

2.1.3 InChI Key

NJSODKGEFNFGRI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ac-kpssppee-nh2

2. Ac-lys-pro-ser-ser-pro-pro-glu-glu-nh2

3. Acetyl-lysyl-prolyl-seryl-seryl-prolyl-prolyl-glutamyl-glutamic Acid Amide

4. Urokinase Plasminogen Activator (136-143), Human

2.2.2 Depositor-Supplied Synonyms

1. Nsc750394

2. Nsc-750394

2.3 Create Date

2011-12-19

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₂N₁₀O₁₅
Molecular Weight	911.0 g/mol
XLogP3	-7.6
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	25
Exact Mass	910.43961131 g/mol
Monoisotopic Mass	910.43961131 g/mol
Topological Polar Surface Area	391 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1750
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1