3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide

C30H47N3O6 — CID 158228563

About 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide

3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (PubChem CID 158228563) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide.

Molecular Properties

• Compound Name: 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
• PubChem CID: 158228563
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
• SMILES: C=CC(=O)NC[C@H](CC(=O)CC(C)(C)C)C(=O)N1CC2[C@@H](C1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C
• InChI: InChI=1S/C30H47N3O6/c1-7-23(36)32-15-19(12-20(34)14-29(2,3)4)28(39)33-16-21-24(30(21,5)6)25(33)22(35)13-18(26(37)27(31)38)11-17-9-8-10-17/h7,17-19,21,24-26,37H,1,8-16H2,2-6H3,(H2,31,38)(H,32,36)/t18?,19-,21?,24-,25?,26?/m0/s1
• InChIKey: BOUVVSMEOCKFFT-DNONDZGDSA-N
• XLogP: 2.39
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?

The IUPAC name of 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide (CID 158228563) is 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide.

What is the SMILES notation for 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?

The canonical SMILES for 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is C=CC(=O)NC[C@H](CC(=O)CC(C)(C)C)C(=O)N1CC2[C@@H](C1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C.

What is the InChIKey of 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?

The InChIKey is BOUVVSMEOCKFFT-DNONDZGDSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-7-23(36)32-15-19(12-20(34)14-29(2,3)4)28(39)33-16-21-24(30(21,5)6)25(33)22(35)13-18(26(37)27(31)38)11-17-9-8-10-17/h7,17-19,21,24-26,37H,1,8-16H2,2-6H3,(H2,31,38)(H,32,36)/t18?,19-,21?,24-,25?,26?/m0/s1.

What are the key properties of 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide?

3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide has a molecular weight of 545.72 g/mol, XLogP of 2.39, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 158228563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).