[2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C43H56N4O15S2 — CID 59776973

About [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

[2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 59776973) has the molecular formula C43H56N4O15S2 and a molecular weight of 933.07 g/mol. Its IUPAC name is [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 59776973
• Molecular Formula: C43H56N4O15S2
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.32
• IUPAC Name: [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(=O)COC(=O)CN(C)C(=O)OC(C)(C)C)cc2)cs1
• InChI: InChI=1S/C43H56N4O15S2/c1-26(2)18-47(64(52,53)31-12-13-34-35(17-31)59-25-58-34)19-36(60-39(49)23-56-38(48)20-46(7)42(51)62-43(4,5)6)33(45-41(50)61-37-22-57-40-32(37)14-15-54-40)16-28-8-10-30(11-9-28)55-21-29-24-63-27(3)44-29/h8-13,17,24,26,32-33,36-37,40H,14-16,18-23,25H2,1-7H3,(H,45,50)/t32-,33-,36+,37-,40+/m0/s1
• InChIKey: HCSBZUIVWQADCK-DARNPSEXSA-N
• XLogP: 4.83
• TPSA: 216.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 59776973) is [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(=O)COC(=O)CN(C)C(=O)OC(C)(C)C)cc2)cs1.

What is the InChIKey of [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is HCSBZUIVWQADCK-DARNPSEXSA-N. The full InChI is InChI=1S/C43H56N4O15S2/c1-26(2)18-47(64(52,53)31-12-13-34-35(17-31)59-25-58-34)19-36(60-39(49)23-56-38(48)20-46(7)42(51)62-43(4,5)6)33(45-41(50)61-37-22-57-40-32(37)14-15-54-40)16-28-8-10-30(11-9-28)55-21-29-24-63-27(3)44-29/h8-13,17,24,26,32-33,36-37,40H,14-16,18-23,25H2,1-7H3,(H,45,50)/t32-,33-,36+,37-,40+/m0/s1.

What are the key properties of [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

[2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 933.07 g/mol, XLogP of 4.83, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]oxy-2-oxoethyl] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 59776973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).