tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H55N5O8 — CID 70310544

About tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70310544) has the molecular formula C41H55N5O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70310544
• Molecular Formula: C41H55N5O8
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.41
• IUPAC Name: tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)N(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C41H55N5O8/c1-40(2,3)35(44-39(50)54-41(4,5)6)36(48)45(7)46(24-28-16-18-29(19-17-28)31-15-11-12-21-42-31)25-33(47)32(23-27-13-9-8-10-14-27)43-38(49)53-34-26-52-37-30(34)20-22-51-37/h8-19,21,30,32-35,37,47H,20,22-26H2,1-7H3,(H,43,49)(H,44,50)/t30-,32-,33-,34-,35+,37+/m0/s1
• InChIKey: MLYKOKLNSWQOKF-LHUVLMCOSA-N
• XLogP: 5.32
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70310544) is tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)N(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.

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

The InChIKey is MLYKOKLNSWQOKF-LHUVLMCOSA-N. The full InChI is InChI=1S/C41H55N5O8/c1-40(2,3)35(44-39(50)54-41(4,5)6)36(48)45(7)46(24-28-16-18-29(19-17-28)31-15-11-12-21-42-31)25-33(47)32(23-27-13-9-8-10-14-27)43-38(49)53-34-26-52-37-30(34)20-22-51-37/h8-19,21,30,32-35,37,47H,20,22-26H2,1-7H3,(H,43,49)(H,44,50)/t30-,32-,33-,34-,35+,37+/m0/s1.

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

tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.92 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70310544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).