6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one

C32H40N2O5 — CID 118963310

About 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one

6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one (PubChem CID 118963310) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
• PubChem CID: 118963310
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
• SMILES: COc1ccc(C(OC[C@@H]2C[C@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H40N2O5/c1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33/h3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3/t27-,28-/m0/s1
• InChIKey: AFHXNNNARYVJGM-NSOVKSMOSA-N
• XLogP: 4.49
• TPSA: 94.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one?

The IUPAC name of 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one (CID 118963310) is 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one.

What is the SMILES notation for 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one?

The canonical SMILES for 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one is COc1ccc(C(OC[C@@H]2C[C@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one?

The InChIKey is AFHXNNNARYVJGM-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33/h3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3/t27-,28-/m0/s1.

What are the key properties of 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one?

6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one has a molecular weight of 532.68 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 118963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).