1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,6S)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]-7-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoate

2.1.2 InChI

InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-1/t9-,10+,11+,12+,13-,14+/m0/s1

2.1.3 InChI Key

RALYHMDCAUUMJL-BPKMXRTBSA-M

2.1.4 Canonical SMILES

CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(=O)[O-])[NH3+]

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[NH3+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. L-ala-gamma-d-glu-meso-a2pm-d-ala-d-ala

2. L-alanyl-gamma-d-glutamyl-meso-2,6-diaminoheptanedioyl-d-alanyl-d-alanine

3. L-alanyl-gamma-d-glutamyl-meso-2,6-diaminopimeloyl-d-alanyl-d-alanine

2.3 Create Date

2009-03-31

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₅N₆O₁₀-
Molecular Weight	531.5 g/mol
XLogP3	-5.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	531.24146633 g/mol
Monoisotopic Mass	531.24146633 g/mol
Topological Polar Surface Area	292 Å²
Heavy Atom Count	37
Formal Charge	-1
Complexity	850
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Pentapeptide

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