1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H38N2O7 — CID 59090690

About 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090690) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59090690
• Molecular Formula: C28H38N2O7
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(CN(CC(O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)OC2CCCC2)cc1
• InChI: InChI=1S/C28H38N2O7/c1-33-23-13-11-22(12-14-23)16-30(37-24-9-5-6-10-24)17-27(31)26(15-21-7-3-2-4-8-21)29-28(32)36-25-18-34-20-35-19-25/h2-4,7-8,11-14,24-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t26-,27?/m0/s1
• InChIKey: MZUCMYNOYUKOSL-QBHOUYDASA-N
• XLogP: 3.44
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090690) is 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(CN(CC(O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)OC2CCCC2)cc1.

What is the InChIKey of 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is MZUCMYNOYUKOSL-QBHOUYDASA-N. The full InChI is InChI=1S/C28H38N2O7/c1-33-23-13-11-22(12-14-23)16-30(37-24-9-5-6-10-24)17-27(31)26(15-21-7-3-2-4-8-21)29-28(32)36-25-18-34-20-35-19-25/h2-4,7-8,11-14,24-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t26-,27?/m0/s1.

What are the key properties of 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 514.62 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).