tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate

C33H42N6O6 — CID 155706768

About tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate

tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate (PubChem CID 155706768) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate
• PubChem CID: 155706768
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C1\CNCCC2CC[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C33H42N6O6/c1-33(2,3)45-32(44)37-25-20-35-19-18-23-14-16-26(39(23)31(25)43)30(42)36-24(15-17-27(34)40)29(41)38-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23-24,26,28,35H,14-20H2,1-3H3,(H2,34,40)(H,36,42)(H,38,41)/b37-25+/t23?,24-,26+/m1/s1
• InChIKey: AQFLFAKJZPUAGU-RRPQLQOSSA-N
• XLogP: 2.37
• TPSA: 172.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate (CID 155706768) is tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate is CC(C)(C)OC(=O)/N=C1\CNCCC2CC[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.

What is the InChIKey of tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate?

The InChIKey is AQFLFAKJZPUAGU-RRPQLQOSSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-33(2,3)45-32(44)37-25-20-35-19-18-23-14-16-26(39(23)31(25)43)30(42)36-24(15-17-27(34)40)29(41)38-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23-24,26,28,35H,14-20H2,1-3H3,(H2,34,40)(H,36,42)(H,38,41)/b37-25+/t23?,24-,26+/m1/s1.

What are the key properties of tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate?

tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate has a molecular weight of 618.74 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate is sourced from PubChem (CID 155706768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).