trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate

C40H54N4O7 — CID 58100885

About trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate

trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 58100885) has the molecular formula C40H54N4O7 and a molecular weight of 711.95 g/mol. Its IUPAC name is trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
• PubChem CID: 58100885
• Molecular Formula: C40H54N4O7
• Molecular Weight: 711.95 g/mol
• Exact Mass: 711.46
• IUPAC Name: trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate
• SMILES: [2H]C([2H])([2H])OC(=O)C[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H54N4O7/c1-39(2,3)31(24-35(47)50-7)37(48)43-44(25-28-17-19-29(20-18-28)32-16-12-13-21-41-32)26-34(46)30(22-27-14-10-9-11-15-27)23-33(45)36(40(4,5)6)42-38(49)51-8/h9-21,30-31,34,36,46H,22-26H2,1-8H3,(H,42,49)(H,43,48)/t30-,31-,34+,36-/m1/s1/i4D3,5D3,7D3
• InChIKey: KXFORNVIUNEMQL-IXCPRFSMSA-N
• XLogP: 5.76
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The IUPAC name of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate (CID 58100885) is trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate.

What is the SMILES notation for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The canonical SMILES for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate is [2H]C([2H])([2H])OC(=O)C[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])Cc1ccccc1)C(C)(C)C.

What is the InChIKey of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

The InChIKey is KXFORNVIUNEMQL-IXCPRFSMSA-N. The full InChI is InChI=1S/C40H54N4O7/c1-39(2,3)31(24-35(47)50-7)37(48)43-44(25-28-17-19-29(20-18-28)32-16-12-13-21-41-32)26-34(46)30(22-27-14-10-9-11-15-27)23-33(45)36(40(4,5)6)42-38(49)51-8/h9-21,30-31,34,36,46H,22-26H2,1-8H3,(H,42,49)(H,43,48)/t30-,31-,34+,36-/m1/s1/i4D3,5D3,7D3.

What are the key properties of trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate?

trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 711.95 g/mol, XLogP of 5.76, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trideuteriomethyl (3S)-3-[[[(2R,3R,6S)-3-benzyl-8,8,8-trideuterio-2-hydroxy-6-(methoxycarbonylamino)-7-methyl-5-oxo-7-(trideuteriomethyl)octyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58100885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).