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

C33H43N7O5 — CID 121286665

About tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 121286665) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 121286665
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)N2C(CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H43N7O5/c1-5-25(36-32(44)45-33(2,3)4)29(41)38-28-23(20-35-39-34)16-17-24-18-19-26(40(24)31(28)43)30(42)37-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,23-28H,5,16-20H2,1-4H3,(H,36,44)(H,37,42)(H,38,41)/t23-,24?,25+,26+,28+/m1/s1
• InChIKey: SBUXODCYVLXUHP-JGPGISOSSA-N
• XLogP: 4.76
• TPSA: 165.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.76
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (CID 121286665) is tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)N2C(CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is SBUXODCYVLXUHP-JGPGISOSSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-5-25(36-32(44)45-33(2,3)4)29(41)38-28-23(20-35-39-34)16-17-24-18-19-26(40(24)31(28)43)30(42)37-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,23-28H,5,16-20H2,1-4H3,(H,36,44)(H,37,42)(H,38,41)/t23-,24?,25+,26+,28+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,7R)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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 617.75 g/mol, XLogP of 4.76, 10 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)-7-(azidomethyl)-3-(benzhydrylcarbamoyl)-5-oxo-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 121286665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).