[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate

C29H33IN4O5 — CID 118983588

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 118983588) has the molecular formula C29H33IN4O5 and a molecular weight of 644.51 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118983588
• Molecular Formula: C29H33IN4O5
• Molecular Weight: 644.51 g/mol
• Exact Mass: 644.15
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NI)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C29H33IN4O5/c30-33-34(17-21-9-11-22(12-10-21)24-8-4-5-14-31-24)18-26(35)25(16-20-6-2-1-3-7-20)32-29(36)39-27-19-38-28-23(27)13-15-37-28/h1-12,14,23,25-28,33,35H,13,15-19H2,(H,32,36)/t23-,25-,26-,27-,28+/m0/s1
• InChIKey: XQLIPRFZNWNXLL-FWWXEKRMSA-N
• XLogP: 3.87
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate (CID 118983588) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NI)O[C@H]1CO[C@H]2OCC[C@H]21.

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

The InChIKey is XQLIPRFZNWNXLL-FWWXEKRMSA-N. The full InChI is InChI=1S/C29H33IN4O5/c30-33-34(17-21-9-11-22(12-10-21)24-8-4-5-14-31-24)18-26(35)25(16-20-6-2-1-3-7-20)32-29(36)39-27-19-38-28-23(27)13-15-37-28/h1-12,14,23,25-28,33,35H,13,15-19H2,(H,32,36)/t23-,25-,26-,27-,28+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 644.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-3-hydroxy-4-[(iodoamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118983588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).