1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate

2.1.2 InChI

InChI=1S/C23H27N3O4/c1-14(2)29-22(27)19(13-20-24-10-5-11-25-20)30-23(28)26-21-17-8-3-6-15(17)12-16-7-4-9-18(16)21/h5,10-12,14,19H,3-4,6-9,13H2,1-2H3,(H,26,28)/t19-/m1/s1

2.1.3 InChI Key

UMUQEMHROZVOTF-LJQANCHMSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(CC1=NC=CC=N1)OC(=O)NC2=C3CCCC3=CC4=C2CCC4

2.1.5 Isomeric SMILES

CC(C)OC(=O)[C@@H](CC1=NC=CC=N1)OC(=O)NC2=C3CCCC3=CC4=C2CCC4

2.2 Other Identifiers

2.2.1 UNII

S7V5RX5WBZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nt-0796

2. 2272917-13-0

3. Schembl23139014

4. Gtpl13008

5. Glxc-27951

6. Ex-a8245

7. Nt0796

8. Hy-156438

9. Cs-0901311

10. 1-methylethyl (alphar)-alpha-[[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]oxy]-2-pyrimidinepropanoate

11. 2-pyrimidinepropanoic Acid, Alpha-[[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]oxy]-, 1-methylethyl Ester, (alphar)-

12. Isopropyl (r)-2-(((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)oxy)-3-(pyrimidin-2-yl)propanoate

13. Propan-2-yl (2r)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate

2.4 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇N₃O₄
Molecular Weight	409.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	90.4
Heavy Atom Count	30
Formal Charge	0
Complexity	587
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

NT-0796

NT-0796

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