tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate

C27H40N7O5P — CID 71014988

About tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 71014988) has the molecular formula C27H40N7O5P and a molecular weight of 573.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 71014988
• Molecular Formula: C27H40N7O5P
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.28
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(P)c1ccccc1
• InChI: InChI=1S/C27H40N7O5P/c1-5-19(30-26(38)39-27(2,3)4)22(35)31-21-17(15-29-33-28)11-12-18-13-14-20(34(18)25(21)37)23(36)32-24(40)16-9-7-6-8-10-16/h6-10,17-21,24H,5,11-15,40H2,1-4H3,(H,30,38)(H,31,35)(H,32,36)/t17-,18+,19+,20+,21-,24?/m1/s1
• InChIKey: SLXUUUVLWOMFPZ-DBOUOJIZSA-N
• XLogP: 3.54
• TPSA: 165.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (CID 71014988) is tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(P)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is SLXUUUVLWOMFPZ-DBOUOJIZSA-N. The full InChI is InChI=1S/C27H40N7O5P/c1-5-19(30-26(38)39-27(2,3)4)22(35)31-21-17(15-29-33-28)11-12-18-13-14-20(34(18)25(21)37)23(36)32-24(40)16-9-7-6-8-10-16/h6-10,17-21,24H,5,11-15,40H2,1-4H3,(H,30,38)(H,31,35)(H,32,36)/t17-,18+,19+,20+,21-,24?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 573.64 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-7-(azidomethyl)-5-oxo-3-[[phenyl(phosphanyl)methyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71014988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).