N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C36H49N4O11S- — CID 57365729

About N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365729) has the molecular formula C36H49N4O11S- and a molecular weight of 745.87 g/mol. Its IUPAC name is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57365729
• Molecular Formula: C36H49N4O11S-
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.31
• IUPAC Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCNC(=O)N1CCOCC1)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H50N4O11S/c1-36(2,12-6-13-37-34(42)38-14-17-47-18-15-38)23-39(52(45,46)26-9-10-31-32(20-26)51-24-50-31)21-30(41)28(19-25-7-4-3-5-8-25)40(35(43)44)29-22-49-33-27(29)11-16-48-33/h3-5,7-10,20,27-30,33,41H,6,11-19,21-24H2,1-2H3,(H,37,42)(H,43,44)/p-1/t27-,28-,29-,30+,33+/m0/s1
• InChIKey: RNVHAYLFPOMLJT-QKZRTXRLSA-M
• XLogP: 1.63
• TPSA: 179.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365729) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCNC(=O)N1CCOCC1)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RNVHAYLFPOMLJT-QKZRTXRLSA-M. The full InChI is InChI=1S/C36H50N4O11S/c1-36(2,12-6-13-37-34(42)38-14-17-47-18-15-38)23-39(52(45,46)26-9-10-31-32(20-26)51-24-50-31)21-30(41)28(19-25-7-4-3-5-8-25)40(35(43)44)29-22-49-33-27(29)11-16-48-33/h3-5,7-10,20,27-30,33,41H,6,11-19,21-24H2,1-2H3,(H,37,42)(H,43,44)/p-1/t27-,28-,29-,30+,33+/m0/s1.

What are the key properties of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 745.87 g/mol, XLogP of 1.63, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).