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Chemistry

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Also known as: 160699-86-5, (2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid, 285-292 igg fragment, Immunoglobulin g (285-292)

Molecular Formula

C₄₅H₇₃N₁₅O₁₁

Molecular Weight

1000.2 g/mol

InChI Key

QOGYHWUWGYXQLU-HWGIBSKSSA-N

1 2D Structure

Immunoglobulin G 285-292

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2.1.2 InChI

InChI=1S/C45H73N15O11/c1-24(54-40(66)33(22-35(49)62)58-38(64)28(48)21-26-23-53-29-12-4-3-11-27(26)29)37(63)55-30(13-5-7-17-46)39(65)59-36(25(2)61)42(68)56-31(14-6-8-18-47)43(69)60-20-10-16-34(60)41(67)57-32(44(70)71)15-9-19-52-45(50)51/h3-4,11-12,23-25,28,30-34,36,53,61H,5-10,13-22,46-48H2,1-2H3,(H2,49,62)(H,54,66)(H,55,63)(H,56,68)(H,57,67)(H,58,64)(H,59,65)(H,70,71)(H4,50,51,52)/t24-,25+,28-,30-,31-,32-,33-,34-,36-/m0/s1

2.1.3 InChI Key

QOGYHWUWGYXQLU-HWGIBSKSSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 285-292 Igg Fragment

2. Immunoglobulin G (285-292)

3. Immunoglobulin G (285-292), Arg(285)

4. Immunoglobulin G (285-292), Glu(285)

5. Immunoglobulin G (285-292), Gly(285)

6. Immunoglobulin G (285-292), His(285)

7. Immunoglobulin G (285-292), Lys(285)

2.2.2 Depositor-Supplied Synonyms

1. 160699-86-5

2. (2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic Acid

3. 285-292 Igg Fragment

4. Immunoglobulin G (285-292)

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₇₃N₁₅O₁₁
Molecular Weight	1000.2 g/mol
XLogP3	-6.6
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	31
Exact Mass	999.56139820 g/mol
Monoisotopic Mass	999.56139820 g/mol
Topological Polar Surface Area	454 Å²
Heavy Atom Count	71
Formal Charge	0
Complexity	1860
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1