tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H43N3O6 — CID 161463135

About tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 161463135) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161463135
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C27H43N3O6/c1-25(2,3)21(29-24(35)36-26(4,5)6)23(34)30-13-16-18(27(16,7)8)19(30)17(31)12-15(11-14-9-10-14)20(32)22(28)33/h14-16,18-19,21H,9-13H2,1-8H3,(H2,28,33)(H,29,35)/t15?,16?,18-,19+,21+/m0/s1
• InChIKey: AIYCSUVHRYVSJN-QNSNYMDOSA-N
• XLogP: 2.84
• TPSA: 135.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 161463135) is tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AIYCSUVHRYVSJN-QNSNYMDOSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-25(2,3)21(29-24(35)36-26(4,5)6)23(34)30-13-16-18(27(16,7)8)19(30)17(31)12-15(11-14-9-10-14)20(32)22(28)33/h14-16,18-19,21H,9-13H2,1-8H3,(H2,28,33)(H,29,35)/t15?,16?,18-,19+,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 2.84, 9 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-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161463135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).