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Papain
Also known as: Zinc4545897
Molecular Formula
C19H29N7O6
Molecular Weight
451.5  g/mol
InChI Key
FJPHHBGPPJXISY-UONOGXRCSA-N

1 2D Structure

Papain

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
2.1.2 InChI
InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1
2.1.3 InChI Key
FJPHHBGPPJXISY-UONOGXRCSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
2.1.5 Isomeric SMILES
C1=CC(=CC=C1C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Zinc4545897

2.3 Create Date
2013-06-02
3 Chemical and Physical Properties
Molecular Weight 451.5 g/mol
Molecular Formula C19H29N7O6
XLogP3-4.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass451.21793167 g/mol
Monoisotopic Mass451.21793167 g/mol
Topological Polar Surface Area235 Ų
Heavy Atom Count32
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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