tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate

C28H47N3O7 — CID 58605986

About tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate

tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate (PubChem CID 58605986) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
• PubChem CID: 58605986
• Molecular Formula: C28H47N3O7
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.34
• IUPAC Name: tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
• SMILES: CCC[C@@H](NC(=O)C1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H47N3O7/c1-11-12-18(20(32)24(35)37-27(5,6)7)29-22(33)19-16-13-14-17(15-16)31(19)23(34)21(26(2,3)4)30-25(36)38-28(8,9)10/h16-19,21H,11-15H2,1-10H3,(H,29,33)(H,30,36)/t16?,17?,18-,19?,21-/m1/s1
• InChIKey: CWLUOICKMYMSDA-QJDWYWKQSA-N
• XLogP: 3.50
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate?

The IUPAC name of tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate (CID 58605986) is tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate?

The canonical SMILES for tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate is CCC[C@@H](NC(=O)C1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate?

The InChIKey is CWLUOICKMYMSDA-QJDWYWKQSA-N. The full InChI is InChI=1S/C28H47N3O7/c1-11-12-18(20(32)24(35)37-27(5,6)7)29-22(33)19-16-13-14-17(15-16)31(19)23(34)21(26(2,3)4)30-25(36)38-28(8,9)10/h16-19,21H,11-15H2,1-10H3,(H,29,33)(H,30,36)/t16?,17?,18-,19?,21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate?

tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate has a molecular weight of 537.70 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate is sourced from PubChem (CID 58605986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).