methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H46N4O8 — CID 70888479

About methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70888479) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70888479
• Molecular Formula: C33H46N4O8
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.33
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(C)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
• InChI: InChI=1S/C33H46N4O8/c1-21-11-13-22(14-12-21)17-25(34-32(41)45-27-20-44-30-24(27)15-16-43-30)26(38)19-37(18-23-9-7-6-8-10-23)36-29(39)28(33(2,3)4)35-31(40)42-5/h6-14,24-28,30,38H,15-20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)/t24-,25-,26-,27-,28+,30+/m0/s1
• InChIKey: HBCODCSUZZHYJU-GFAUWWFYSA-N
• XLogP: 3.06
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	3.06
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 methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70888479) is methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(C)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HBCODCSUZZHYJU-GFAUWWFYSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-21-11-13-22(14-12-21)17-25(34-32(41)45-27-20-44-30-24(27)15-16-43-30)26(38)19-37(18-23-9-7-6-8-10-23)36-29(39)28(33(2,3)4)35-31(40)42-5/h6-14,24-28,30,38H,15-20H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)/t24-,25-,26-,27-,28+,30+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 626.75 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methylphenyl)butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70888479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).