2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C37H47N5O7 — CID 59305707

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59305707) has the molecular formula C37H47N5O7 and a molecular weight of 673.81 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59305707
• Molecular Formula: C37H47N5O7
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.35
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H47N5O7/c1-24(43)39-33(37(2,3)4)34(45)41-42(21-26-13-15-27(16-14-26)29-12-8-9-18-38-29)22-31(44)30(20-25-10-6-5-7-11-25)40-36(46)49-32-23-48-35-28(32)17-19-47-35/h5-16,18,28,30-33,35,44H,17,19-23H2,1-4H3,(H,39,43)(H,40,46)(H,41,45)
• InChIKey: GTENFRWHBIDLFV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59305707) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)NC(C(=O)NN(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C.

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

The InChIKey is GTENFRWHBIDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O7/c1-24(43)39-33(37(2,3)4)34(45)41-42(21-26-13-15-27(16-14-26)29-12-8-9-18-38-29)22-31(44)30(20-25-10-6-5-7-11-25)40-36(46)49-32-23-48-35-28(32)17-19-47-35/h5-16,18,28,30-33,35,44H,17,19-23H2,1-4H3,(H,39,43)(H,40,46)(H,41,45).

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 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-[[(2-acetamido-3,3-dimethylbutanoyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59305707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).