N-Acetylmuramyl-Threonyl-Isoglutamine

Synopsis, Chemistry

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Also known as: 66112-59-2, Ac-muramyl-thr-d-glu-nh2, (4r)-4-[[(2s,3r)-2-[[(2r)-2-[(3r,4r,5s,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid, Temurtide (usan/inn), Chembl3989635, Mfcd00878624

Molecular Formula

C₂₀H₃₄N₄O₁₂

Molecular Weight

522.5 g/mol

InChI Key

JJSYIUAIQSRVQR-BLNLWOAQSA-N

1 2D Structure

N-Acetylmuramyl-Threonyl-Isoglutamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-4-[[(2S,3R)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7-,8-,10-,11-,13+,14-,15-,16-,20?/m1/s1

2.1.3 InChI Key

JJSYIUAIQSRVQR-BLNLWOAQSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. N-acetylmuramyl-threonyl-isoglutamine

2. Saf-m

3. Thr-mdp

2.2.2 Depositor-Supplied Synonyms

1. 66112-59-2

2. Ac-muramyl-thr-d-glu-nh2

3. (4r)-4-[[(2s,3r)-2-[[(2r)-2-[(3r,4r,5s,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic Acid

4. Temurtide (usan/inn)

5. Chembl3989635

6. Mfcd00878624

7. D06069

2.3 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₄N₄O₁₂
Molecular Weight	522.5 g/mol
XLogP3	-4.3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	13
Exact Mass	522.21732253 g/mol
Monoisotopic Mass	522.21732253 g/mol
Topological Polar Surface Area	267 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	812
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1