(2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C31H39N3O8 — CID 54030707

About (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54030707) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54030707
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1cc2ccccc2c1O
• InChI: InChI=1S/C31H39N3O8/c1-4-11-34(42-13-5-2)27(35)18-33-17-23(21-14-25(39-3)29-26(15-21)40-19-41-29)28(31(37)38)24(33)10-12-32-16-20-8-6-7-9-22(20)30(32)36/h6-9,14-16,23-24,28,36H,4-5,10-13,17-19H2,1-3H3,(H,37,38)/t23-,24+,28?/m1/s1
• InChIKey: LFJRWIPOHIWZIY-TYZCMFQESA-N
• XLogP: 4.22
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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 (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 54030707) is (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1cc2ccccc2c1O.

What is the InChIKey of (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LFJRWIPOHIWZIY-TYZCMFQESA-N. The full InChI is InChI=1S/C31H39N3O8/c1-4-11-34(42-13-5-2)27(35)18-33-17-23(21-14-25(39-3)29-26(15-21)40-19-41-29)28(31(37)38)24(33)10-12-32-16-20-8-6-7-9-22(20)30(32)36/h6-9,14-16,23-24,28,36H,4-5,10-13,17-19H2,1-3H3,(H,37,38)/t23-,24+,28?/m1/s1.

What are the key properties of (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 581.67 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54030707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).