tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H44N4O6 — CID 90201932

About tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90201932) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90201932
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O6/c1-18(33(7)28(38)40-29(2,3)4)25(35)32-22-15-16-39-23-17-30(5,6)24(34(23)27(22)37)26(36)31-21-14-10-12-19-11-8-9-13-20(19)21/h8-9,11,13,18,21-24H,10,12,14-17H2,1-7H3,(H,31,36)(H,32,35)/t18-,21+,22-,23-,24+/m0/s1
• InChIKey: OTIUWLQNRLSWTJ-PIAWWSJMSA-N
• XLogP: 3.29
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90201932) is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is OTIUWLQNRLSWTJ-PIAWWSJMSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-18(33(7)28(38)40-29(2,3)4)25(35)32-22-15-16-39-23-17-30(5,6)24(34(23)27(22)37)26(36)31-21-14-10-12-19-11-8-9-13-20(19)21/h8-9,11,13,18,21-24H,10,12,14-17H2,1-7H3,(H,31,36)(H,32,35)/t18-,21+,22-,23-,24+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 556.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90201932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).