[amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate

C27H31N3O8 — CID 57307372

About [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate

[amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate (PubChem CID 57307372) has the molecular formula C27H31N3O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate.

Molecular Properties

• Compound Name: [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate
• PubChem CID: 57307372
• Molecular Formula: C27H31N3O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate
• SMILES: CCCC(=O)OCOC(=O)N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)cc1
• InChI: InChI=1S/C27H31N3O8/c1-3-4-23(31)37-16-38-27(34)30-25(28)19-7-5-17(6-8-19)18-9-11-22(12-10-18)36-15-21-13-20(26(33)29-21)14-24(32)35-2/h5-12,20-21H,3-4,13-16H2,1-2H3,(H,29,33)(H2,28,30,34)/t20-,21-/m0/s1
• InChIKey: WCVLRSKSZDHOGO-SFTDATJTSA-N
• XLogP: 2.94
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate?

The IUPAC name of [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate (CID 57307372) is [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate.

What is the SMILES notation for [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate?

The canonical SMILES for [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate is CCCC(=O)OCOC(=O)N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)cc1.

What is the InChIKey of [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate?

The InChIKey is WCVLRSKSZDHOGO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31N3O8/c1-3-4-23(31)37-16-38-27(34)30-25(28)19-7-5-17(6-8-19)18-9-11-22(12-10-18)36-15-21-13-20(26(33)29-21)14-24(32)35-2/h5-12,20-21H,3-4,13-16H2,1-2H3,(H,29,33)(H2,28,30,34)/t20-,21-/m0/s1.

What are the key properties of [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate?

[amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate has a molecular weight of 525.56 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[4-[[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]methoxy]phenyl]phenyl]methylidene]carbamoyloxymethyl butanoate is sourced from PubChem (CID 57307372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).