2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H53N2O8P — CID 89111718

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 89111718) has the molecular formula C32H53N2O8P and a molecular weight of 624.76 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 89111718
• Molecular Formula: C32H53N2O8P
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.35
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCCCOP(=O)(CCC/C=C(/C)CNCC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)OCCCC
• InChI: InChI=1S/C32H53N2O8P/c1-4-6-17-40-43(37,41-18-7-5-2)20-12-11-13-25(3)22-33-23-29(35)28(21-26-14-9-8-10-15-26)34-32(36)42-30-24-39-31-27(30)16-19-38-31/h8-10,13-15,27-31,33,35H,4-7,11-12,16-24H2,1-3H3,(H,34,36)/b25-13-
• InChIKey: BISZHHAZPHEGHR-MXAYSNPKSA-N
• XLogP: 5.59
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 89111718) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCCOP(=O)(CCC/C=C(/C)CNCC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)OCCCC.

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

The InChIKey is BISZHHAZPHEGHR-MXAYSNPKSA-N. The full InChI is InChI=1S/C32H53N2O8P/c1-4-6-17-40-43(37,41-18-7-5-2)20-12-11-13-25(3)22-33-23-29(35)28(21-26-14-9-8-10-15-26)34-32(36)42-30-24-39-31-27(30)16-19-38-31/h8-10,13-15,27-31,33,35H,4-7,11-12,16-24H2,1-3H3,(H,34,36)/b25-13-.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 624.76 g/mol, XLogP of 5.59, 21 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(Z)-6-dibutoxyphosphoryl-2-methylhex-2-enyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89111718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).