methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate

C28H37N3O6 — CID 67158145

About methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate

methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 67158145) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 67158145
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
• SMILES: CC[C@H](C)C(OCc1ccccc1)[C@@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCC(=O)OC
• InChI: InChI=1S/C28H37N3O6/c1-5-19(2)26(37-18-20-12-8-6-9-13-20)23-25(31(34)35)24(21-14-10-7-11-15-21)30-28(23,3)27(33)29-17-16-22(32)36-4/h6-15,19,23-26,30H,5,16-18H2,1-4H3,(H,29,33)/t19-,23-,24-,25-,26?,28-/m0/s1
• InChIKey: IOLKUHAAUFTGHI-HQICSAPWSA-N
• XLogP: 3.66
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate (CID 67158145) is methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate is CC[C@H](C)C(OCc1ccccc1)[C@@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCC(=O)OC.

What is the InChIKey of methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is IOLKUHAAUFTGHI-HQICSAPWSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-5-19(2)26(37-18-20-12-8-6-9-13-20)23-25(31(34)35)24(21-14-10-7-11-15-21)30-28(23,3)27(33)29-17-16-22(32)36-4/h6-15,19,23-26,30H,5,16-18H2,1-4H3,(H,29,33)/t19-,23-,24-,25-,26?,28-/m0/s1.

What are the key properties of methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?

methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 511.62 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67158145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).