2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate

C26H40N4O8 — CID 58818728

About 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate

2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58818728) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58818728
• Molecular Formula: C26H40N4O8
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)CN[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OCCN(C)CCO[N+](=O)[O-]
• InChI: InChI=1S/C26H40N4O8/c1-4-36-25(32)22(13-12-21-9-6-5-7-10-21)19-27-20(2)24(31)29-14-8-11-23(29)26(33)37-17-15-28(3)16-18-38-30(34)35/h5-7,9-10,20,22-23,27H,4,8,11-19H2,1-3H3/t20-,22+,23+/m0/s1
• InChIKey: QKZWNMOSHJQLRL-MDNUFGMLSA-N
• XLogP: 1.45
• TPSA: 140.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 58818728) is 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)CN[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OCCN(C)CCO[N+](=O)[O-].

What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QKZWNMOSHJQLRL-MDNUFGMLSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-4-36-25(32)22(13-12-21-9-6-5-7-10-21)19-27-20(2)24(31)29-14-8-11-23(29)26(33)37-17-15-28(3)16-18-38-30(34)35/h5-7,9-10,20,22-23,27H,4,8,11-19H2,1-3H3/t20-,22+,23+/m0/s1.

What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate?

2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 1.45, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58818728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).