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Also known as: 263251-78-1, Mim-d3, 3-((4s,7s,10s)-7-(4-aminobutyl)-4-((carboxymethyl)carbamoyl)-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2h-benzo[b][1]oxa[5,8,11]triazacyclotetradecin-10-yl)propanoic acid, Nmg938vj6t, Tavilermide [inn], Tavilermide [usan]

Molecular Formula

C₂₄H₃₂N₆O₁₁

Molecular Weight

580.5 g/mol

InChI Key

DVJXNXPFYJIACK-ULQDDVLXSA-N

FDA UNII

NMG938VJ6T

Tavilermide has been investigated for the treatment of Dry Eye Syndromes.

1 2D Structure

Tavilermide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(5S,8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

2.1.2 InChI

InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1

2.1.3 InChI Key

DVJXNXPFYJIACK-ULQDDVLXSA-N

2.1.4 Canonical SMILES

C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NCC(=O)O)CCCCN)CCC(=O)O

2.1.5 Isomeric SMILES

C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)O)CCCCN)CCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

NMG938VJ6T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 263251-78-1

2. Mim-d3

3. 3-((4s,7s,10s)-7-(4-aminobutyl)-4-((carboxymethyl)carbamoyl)-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2h-benzo[b][1]oxa[5,8,11]triazacyclotetradecin-10-yl)propanoic Acid

4. Nmg938vj6t

5. Tavilermide [inn]

6. Tavilermide [usan]

7. Tavilermide [who-dd]

8. Chembl3544981

9. Schembl15468298

10. Dtxsid00180937

11. Cs-7495

12. Db12441

13. Hy-17622

14. Q21098996

15. (4s,7s,10s)-2,5,8-trioxo-7-(4-aminobutyl)-10-[(carboxymethyl)carbamoyl]-17-nitro-13-oxa-3,6,9-triazabicyclo[12.4.0]octadecane-1(14),15,17-triene-4-propionic Acid

16. 3-(4r,7s,10s)-7-(4-aminobutyl)-4-((carboxymethyl)amino)carbonyl)-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2h-1,5,8,11-benzoxatriazacyclotetradecin-10-yl) Propanoic Acid

17. 3-[(5s,8s,11s)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic Acid

18. D3

19. Glycine, N-(2-hydroxy-5-nitrobenzoyl)-l-.alpha.-glutamyl-l-lysyl-l-homoseryl-, Cyclic (1->3)-ether

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂N₆O₁₁
Molecular Weight	580.5 g/mol
XLogP3	-3.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	580.21290586 g/mol
Monoisotopic Mass	580.21290586 g/mol
Topological Polar Surface Area	272 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	988
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1