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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C36H48N3O11S- — CID 57373193

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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57373193) has the molecular formula C36H48N3O11S- and a molecular weight of 730.86 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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57373193
• Molecular Formula: C36H48N3O11S-
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.30
• 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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C=C(C)OC(=O)NCCCCC(C)(C)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/C36H49N3O11S/c1-24(2)50-34(41)37-16-9-8-15-36(3,4)22-38(51(44,45)26-12-13-31-32(19-26)49-23-48-31)20-30(40)28(18-25-10-6-5-7-11-25)39(35(42)43)29-21-47-33-27(29)14-17-46-33/h5-7,10-13,19,27-30,33,40H,1,8-9,14-18,20-23H2,2-4H3,(H,37,41)(H,42,43)/p-1/t27-,28-,29-,30+,33+/m0/s1
• InChIKey: DFXVZJNQSRRSFQ-QKZRTXRLSA-M
• XLogP: 3.24
• TPSA: 176.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57373193) 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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=C(C)OC(=O)NCCCCC(C)(C)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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is DFXVZJNQSRRSFQ-QKZRTXRLSA-M. The full InChI is InChI=1S/C36H49N3O11S/c1-24(2)50-34(41)37-16-9-8-15-36(3,4)22-38(51(44,45)26-12-13-31-32(19-26)49-23-48-31)20-30(40)28(18-25-10-6-5-7-11-25)39(35(42)43)29-21-47-33-27(29)14-17-46-33/h5-7,10-13,19,27-30,33,40H,1,8-9,14-18,20-23H2,2-4H3,(H,37,41)(H,42,43)/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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 730.86 g/mol, XLogP of 3.24, 17 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-6-(prop-1-en-2-yloxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57373193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).