5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C25H35N3O8S — CID 58787723

About 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 58787723) has the molecular formula C25H35N3O8S and a molecular weight of 537.64 g/mol. Its IUPAC name is 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 58787723
• Molecular Formula: C25H35N3O8S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.21
• IUPAC Name: 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• SMILES: CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)OCCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C25H35N3O8S/c1-18(17-37-19(2)29)24(31)27-13-9-12-22(27)23(30)26-21(16-20-10-5-3-6-11-20)25(32)35-14-7-4-8-15-36-28(33)34/h3,5-6,10-11,18,21-22H,4,7-9,12-17H2,1-2H3,(H,26,30)/t18-,21-,22+/m1/s1
• InChIKey: DGIPQPMBSSBCSK-QIJUGHKUSA-N
• XLogP: 2.54
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 58787723) is 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)OCCCCCO[N+](=O)[O-].

What is the InChIKey of 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is DGIPQPMBSSBCSK-QIJUGHKUSA-N. The full InChI is InChI=1S/C25H35N3O8S/c1-18(17-37-19(2)29)24(31)27-13-9-12-22(27)23(30)26-21(16-20-10-5-3-6-11-20)25(32)35-14-7-4-8-15-36-28(33)34/h3,5-6,10-11,18,21-22H,4,7-9,12-17H2,1-2H3,(H,26,30)/t18-,21-,22+/m1/s1.

What are the key properties of 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 537.64 g/mol, XLogP of 2.54, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58787723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).