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

C34H45N5O6 — CID 89025253

About tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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 89025253) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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: 89025253
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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)N2[C@@H](CC[C@@H]1CNC=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H45N5O6/c1-5-26(36-33(44)45-34(2,3)4)30(41)38-29-24(20-35-21-40)16-17-25-18-19-27(39(25)32(29)43)31(42)37-28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,21,24-29H,5,16-20H2,1-4H3,(H,35,40)(H,36,44)(H,37,42)(H,38,41)/t24-,25+,26+,27+,29-/m1/s1
• InChIKey: XNOPEQSUZHQCMW-VOVYINIXSA-N
• XLogP: 3.20
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (CID 89025253) is tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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)N2[C@@H](CC[C@@H]1CNC=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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 XNOPEQSUZHQCMW-VOVYINIXSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-5-26(36-33(44)45-34(2,3)4)30(41)38-29-24(20-35-21-40)16-17-25-18-19-27(39(25)32(29)43)31(42)37-28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,21,24-29H,5,16-20H2,1-4H3,(H,35,40)(H,36,44)(H,37,42)(H,38,41)/t24-,25+,26+,27+,29-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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,9aS)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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 619.76 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 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)-3-(benzhydrylcarbamoyl)-7-(formamidomethyl)-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 89025253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).