methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H46FN5O8 — CID 70308653

About methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70308653) has the molecular formula C37H46FN5O8 and a molecular weight of 707.80 g/mol. Its IUPAC name is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70308653
• Molecular Formula: C37H46FN5O8
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.33
• IUPAC Name: methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccncc2)cc1)C(O)CN(Cc1ccccc1F)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H46FN5O8/c1-37(2,3)32(41-35(46)48-4)33(45)40-29(19-23-9-11-24(12-10-23)25-13-16-39-17-14-25)30(44)21-43(20-26-7-5-6-8-28(26)38)42-36(47)51-31-22-50-34-27(31)15-18-49-34/h5-14,16-17,27,29-32,34,44H,15,18-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)
• InChIKey: JFDXNIFRIDCMIV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70308653) is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccncc2)cc1)C(O)CN(Cc1ccccc1F)NC(=O)OC1COC2OCCC12)C(C)(C)C.

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

The InChIKey is JFDXNIFRIDCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O8/c1-37(2,3)32(41-35(46)48-4)33(45)40-29(19-23-9-11-24(12-10-23)25-13-16-39-17-14-25)30(44)21-43(20-26-7-5-6-8-28(26)38)42-36(47)51-31-22-50-34-27(31)15-18-49-34/h5-14,16-17,27,29-32,34,44H,15,18-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47).

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

methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 707.80 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70308653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).