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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ncgc00181761-01

Molecular Formula

C₃₆H₆₁N₇O₁₉

Molecular Weight

895.9 g/mol

InChI Key

DTYZSEFHBLCMTE-HDIZBSAMSA-N

1 2D Structure

Lysozyme Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-(carboxyamino)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid

2.1.2 InChI

InChI=1S/C36H61N7O19/c1-14(46)11-18-25(48)26(49)21(12-44)61-35(18)62-27-22(13-45)60-34(56)24(43-36(57)58)28(27)59-17(4)31(52)39-15(2)30(51)42-19(29(38)50)8-9-23(47)41-20(7-5-6-10-37)32(53)40-16(3)33(54)55/h15-22,24-28,34-35,43-45,48-49,56H,5-13,37H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,47)(H,42,51)(H,54,55)(H,57,58)/t15-,16+,17?,18+,19+,20-,21+,22+,24+,25+,26+,27+,28+,34?,35-/m0/s1

2.1.3 InChI Key

DTYZSEFHBLCMTE-HDIZBSAMSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ncgc00181761-01

2.3 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₆₁N₇O₁₉
Molecular Weight	895.9 g/mol
XLogP3	-8.3
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	25
Exact Mass	895.40222274 g/mol
Monoisotopic Mass	895.40222274 g/mol
Topological Polar Surface Area	427 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1560
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1