methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate

C37H44ClFN4O8 — CID 24853202

About methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate

methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate (PubChem CID 24853202) has the molecular formula C37H44ClFN4O8 and a molecular weight of 727.23 g/mol. Its IUPAC name is methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate
• PubChem CID: 24853202
• Molecular Formula: C37H44ClFN4O8
• Molecular Weight: 727.23 g/mol
• Exact Mass: 726.28
• IUPAC Name: methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate
• SMILES: COC(=O)C(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1cc(Cl)ccc1F)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H44ClFN4O8/c1-37(2,3)32(34(46)48-4)33(45)41-29(16-22-7-9-23(10-8-22)24-6-5-14-40-18-24)30(44)20-43(19-25-17-26(38)11-12-28(25)39)42-36(47)51-31-21-50-35-27(31)13-15-49-35/h5-12,14,17-18,27,29-32,35,44H,13,15-16,19-21H2,1-4H3,(H,41,45)(H,42,47)
• InChIKey: IUIDJYULSYHMPJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.23
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate?

The IUPAC name of methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate (CID 24853202) is methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate.

What is the SMILES notation for methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate?

The canonical SMILES for methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate is COC(=O)C(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1cc(Cl)ccc1F)NC(=O)OC1COC2OCCC12)C(C)(C)C.

What is the InChIKey of methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate?

The InChIKey is IUIDJYULSYHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClFN4O8/c1-37(2,3)32(34(46)48-4)33(45)41-29(16-22-7-9-23(10-8-22)24-6-5-14-40-18-24)30(44)20-43(19-25-17-26(38)11-12-28(25)39)42-36(47)51-31-21-50-35-27(31)13-15-49-35/h5-12,14,17-18,27,29-32,35,44H,13,15-16,19-21H2,1-4H3,(H,41,45)(H,42,47).

What are the key properties of methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate?

methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 727.23 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(5-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 24853202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).