(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C107H141N15O20 — CID 160899574

About (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 160899574) has the molecular formula C107H141N15O20 and a molecular weight of 1957.39 g/mol. Its IUPAC name is (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

• Compound Name: (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
• PubChem CID: 160899574
• Molecular Formula: C107H141N15O20
• Molecular Weight: 1957.39 g/mol
• Exact Mass: 1956.05
• IUPAC Name: (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)Nc3cccc4ccccc34)CC[C@@H]2O[C@@H]1C.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(C)cc3)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(C)cc3)N2C1=O
• InChI: InChI=1S/C24H29N3O4.C23H31N3O4.3C20H27N3O4/c1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-3-14(2)21(27)25-18-13-30-20-12-11-19(26(20)23(18)29)22(28)24-17-10-6-8-15-7-4-5-9-16(15)17;2*1-4-13(3)18(24)22-15-11-27-17-10-9-16(23(17)20(15)26)19(25)21-14-7-5-12(2)6-8-14;1-3-13(2)18(24)22-15-12-27-17-10-9-16(23(17)20(15)26)19(25)21-11-14-7-5-4-6-8-14/h5-11,14-15,19-21H,4,12-13H2,1-3H3,(H,25,29)(H,26,28);4-5,7,9,14,17-20H,3,6,8,10-13H2,1-2H3,(H,24,28)(H,25,27);2*5-8,13,15-17H,4,9-11H2,1-3H3,(H,21,25)(H,22,24);4-8,13,15-17H,3,9-12H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,19?,20+,21+;14-,17?,18+,19?,20+;3*13-,15+,16?,17+/m11111/s1
• InChIKey: SPHZPEKNOZKVLQ-LPNWZSRVSA-N
• XLogP: 9.91
• TPSA: 438.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.39
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?

The IUPAC name of (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 160899574) is (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

What is the SMILES notation for (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?

The canonical SMILES for (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)Nc3cccc4ccccc34)CC[C@@H]2O[C@@H]1C.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(C)cc3)N2C1=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(C)cc3)N2C1=O.

What is the InChIKey of (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?

The InChIKey is SPHZPEKNOZKVLQ-LPNWZSRVSA-N. The full InChI is InChI=1S/C24H29N3O4.C23H31N3O4.3C20H27N3O4/c1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-3-14(2)21(27)25-18-13-30-20-12-11-19(26(20)23(18)29)22(28)24-17-10-6-8-15-7-4-5-9-16(15)17;2*1-4-13(3)18(24)22-15-11-27-17-10-9-16(23(17)20(15)26)19(25)21-14-7-5-12(2)6-8-14;1-3-13(2)18(24)22-15-12-27-17-10-9-16(23(17)20(15)26)19(25)21-11-14-7-5-4-6-8-14/h5-11,14-15,19-21H,4,12-13H2,1-3H3,(H,25,29)(H,26,28);4-5,7,9,14,17-20H,3,6,8,10-13H2,1-2H3,(H,24,28)(H,25,27);2*5-8,13,15-17H,4,9-11H2,1-3H3,(H,21,25)(H,22,24);4-8,13,15-17H,3,9-12H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,19?,20+,21+;14-,17?,18+,19?,20+;3*13-,15+,16?,17+/m11111/s1.

What are the key properties of (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?

(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 1957.39 g/mol, XLogP of 9.91, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 160899574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).