Lonodelestat

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Also known as: Lonodelestat [inn], 5sd2vov3mf, 906547-89-5, Unii-5sd2vov3mf, Gtpl11275, Pol6014

Molecular Formula

C₇₁H₁₁₁N₁₅O₁₉

Molecular Weight

1478.7 g/mol

InChI Key

JMWYNUHGKFJVIB-QGFXQWJDSA-N

FDA UNII

5SD2VOV3MF

1 2D Structure

Lonodelestat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3R,9S,12S,15S,18S,24S,30S,33S,36S,39S,42S,45S,48S)-12-(4-aminobutyl)-15-(3-amino-3-oxopropyl)-30-[(2S)-butan-2-yl]-39-[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-36-methyl-45-octyl-2,8,11,14,17,23,29,32,35,38,41,44,47-tridecaoxo-1,7,10,13,16,22,28,31,34,37,40,43,46-tridecazapentacyclo[46.3.0.03,7.018,22.024,28]henpentacontan-42-yl]propanoic acid

2.1.2 InChI

InChI=1S/C71H111N15O19/c1-6-8-9-10-11-12-19-46-60(94)76-48(30-32-56(91)92)63(97)82-58(42(5)88)67(101)74-41(4)59(93)80-50(39-87)64(98)81-57(40(3)7-2)71(105)86-37-18-24-54(86)70(104)84-35-16-22-52(84)66(100)78-47(29-31-55(73)90)62(96)75-45(20-13-14-33-72)61(95)79-49(38-43-25-27-44(89)28-26-43)68(102)85-36-17-23-53(85)69(103)83-34-15-21-51(83)65(99)77-46/h25-28,40-42,45-54,57-58,87-89H,6-24,29-39,72H2,1-5H3,(H2,73,90)(H,74,101)(H,75,96)(H,76,94)(H,77,99)(H,78,100)(H,79,95)(H,80,93)(H,81,98)(H,82,97)(H,91,92)/t40-,41-,42+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,57-,58-/m0/s1

2.1.3 InChI Key

JMWYNUHGKFJVIB-QGFXQWJDSA-N

2.1.4 Canonical SMILES

CCCCCCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)C(C)CC)CO)C)C(C)O)CCC(=O)O

2.1.5 Isomeric SMILES

CCCCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)[C@@H](C)CC)CO)C)[C@@H](C)O)CCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

5SD2VOV3MF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pol6014

2.3.2 Depositor-Supplied Synonyms

1. Lonodelestat [inn]

2. 5sd2vov3mf

3. 906547-89-5

4. Unii-5sd2vov3mf

5. Gtpl11275

6. Pol6014

7. Hy-p3293

8. Pol-6014

9. Cs-0204184

10. Cyclo[ala-ser-ile-pro-pro-gln-lys-tyr-d-pro-pro-nle(bu)-glu-thr]

11. 1,13-anhydro(l-alanyl-l-seryl-l-isoleucyl-l-prolyl-lprolyl-l-glutaminyl-l-lysyl-l-tyrosyl-d-prolyl-l-prolyl-(2s)-2-aminodecanoyl-l-.alpha.-glutamyl-l-threonine)

12. 1,13-anhydro(l-alanyl-l-seryl-l-isoleucyl-l-prolyl-lprolyl-l-glutaminyl-l-lysyl-l-tyrosyl-d-prolyl-l-prolyl-(2s)-2-aminodecanoyl-l-alpha-glutamyl-l-threonine)

13. Cyclo(l-alanyl-l-seryl-l-isoleucyl-l-prolyl-l-prolyl-l-glutaminyl-l-lysyl-l-tyrosyl-d-prolyl-l-prolyl-(2s)-2-aminodecanoyl-l-.alpha.-glutamyl-l-threonyl)

14. Cyclo(l-alanyl-l-seryl-l-isoleucyl-l-prolyl-l-prolyl-l-glutaminyl-l-lysyl-l-tyrosyl-d-prolyl-l-prolyl-(2s)-2-aminodecanoyl-l-alpha-glutamyl-l-threonyl)

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₇₁H₁₁₁N₁₅O₁₉
Molecular Weight	1478.7 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	23
Exact Mass	1477.81806637 g/mol
Monoisotopic Mass	1477.81806637 g/mol
Topological Polar Surface Area	510 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	3050
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1