2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H38N2O7 — CID 59090670

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090670) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59090670
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccccc1)C(O)CN(Cc1cccc(O)c1)OC1CCCC1)OC1COC2OCCC12
• InChI: InChI=1S/C29H38N2O7/c32-22-10-6-9-21(15-22)17-31(38-23-11-4-5-12-23)18-26(33)25(16-20-7-2-1-3-8-20)30-29(34)37-27-19-36-28-24(27)13-14-35-28/h1-3,6-10,15,23-28,32-33H,4-5,11-14,16-19H2,(H,30,34)
• InChIKey: WQXDGUHHQZXJRT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 109.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
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 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090670) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(O)CN(Cc1cccc(O)c1)OC1CCCC1)OC1COC2OCCC12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WQXDGUHHQZXJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c32-22-10-6-9-21(15-22)17-31(38-23-11-4-5-12-23)18-26(33)25(16-20-7-2-1-3-8-20)30-29(34)37-27-19-36-28-24(27)13-14-35-28/h1-3,6-10,15,23-28,32-33H,4-5,11-14,16-19H2,(H,30,34).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).