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

C35H45N5O6S — CID 70311434

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 70311434) has the molecular formula C35H45N5O6S and a molecular weight of 663.84 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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 70311434
• Molecular Formula: C35H45N5O6S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.31
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC1(C)SCNC1[C@@H](O)NN(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/C35H45N5O6S/c1-35(2)31(37-22-47-35)32(42)39-40(19-24-11-13-25(14-12-24)27-10-6-7-16-36-27)20-29(41)28(18-23-8-4-3-5-9-23)38-34(43)46-30-21-45-33-26(30)15-17-44-33/h3-14,16,26,28-33,37,39,41-42H,15,17-22H2,1-2H3,(H,38,43)/t26-,28-,29-,30-,31?,32+,33+/m0/s1
• InChIKey: WOBVVWBMHPLWGW-SJHBLZCXSA-N
• XLogP: 3.27
• TPSA: 137.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 70311434) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC1(C)SCNC1[C@@H](O)NN(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 [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WOBVVWBMHPLWGW-SJHBLZCXSA-N. The full InChI is InChI=1S/C35H45N5O6S/c1-35(2)31(37-22-47-35)32(42)39-40(19-24-11-13-25(14-12-24)27-10-6-7-16-36-27)20-29(41)28(18-23-8-4-3-5-9-23)38-34(43)46-30-21-45-33-26(30)15-17-44-33/h3-14,16,26,28-33,37,39,41-42H,15,17-22H2,1-2H3,(H,38,43)/t26-,28-,29-,30-,31?,32+,33+/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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 663.84 g/mol, XLogP of 3.27, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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)-4-[[[(R)-(5,5-dimethyl-1,3-thiazolidin-4-yl)-hydroxymethyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70311434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).