[[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C24H39N3O5 — CID 175761838

About [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 175761838) has the molecular formula C24H39N3O5 and a molecular weight of 451.60 g/mol. Its IUPAC name is [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 175761838
• Molecular Formula: C24H39N3O5
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.30
• IUPAC Name: [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)[C@@H]1C[C@@H]2C=CC[C@@H](C2)C1
• InChI: InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,15-21,28H,5-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16-,17+,18-,19+,20+,21+/m1/s1/i14D2
• InChIKey: ZLJOHIPJPGJMNM-GSCWJDCWSA-N
• XLogP: 2.12
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 175761838) is [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)[C@@H]1C[C@@H]2C=CC[C@@H](C2)C1.

What is the InChIKey of [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZLJOHIPJPGJMNM-GSCWJDCWSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,15-21,28H,5-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16-,17+,18-,19+,20+,21+/m1/s1/i14D2.

What are the key properties of [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 451.60 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]-dideuteriomethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 175761838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).