[2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate

C43H58N4O15S2 — CID 143302113

About [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate

[2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate (PubChem CID 143302113) has the molecular formula C43H58N4O15S2 and a molecular weight of 935.08 g/mol. Its IUPAC name is [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate
• PubChem CID: 143302113
• Molecular Formula: C43H58N4O15S2
• Molecular Weight: 935.08 g/mol
• Exact Mass: 934.33
• IUPAC Name: [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate
• SMILES: COCCN(CCOC)CC(=O)OCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12
• InChI: InChI=1S/C43H58N4O15S2/c1-28(2)20-47(64(51,52)33-10-11-36-37(19-33)60-27-59-36)21-38(61-41(49)25-57-40(48)22-46(13-16-53-4)14-17-54-5)35(45-43(50)62-39-24-58-42-34(39)12-15-55-42)18-30-6-8-32(9-7-30)56-23-31-26-63-29(3)44-31/h6-11,19,26,28,34-35,38-39,42H,12-18,20-25,27H2,1-5H3,(H,45,50)/t34-,35-,38+,39?,42+/m0/s1
• InChIKey: ZHTSDAUHKPRHGB-PQBAYMKISA-N
• XLogP: 3.55
• TPSA: 209.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.08
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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,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-[bis(2-methoxyethyl)amino]acetate?

The IUPAC name of [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate (CID 143302113) is [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate.

What is the SMILES notation for [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate?

The canonical SMILES for [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate is COCCN(CCOC)CC(=O)OCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12.

What is the InChIKey of [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate?

The InChIKey is ZHTSDAUHKPRHGB-PQBAYMKISA-N. The full InChI is InChI=1S/C43H58N4O15S2/c1-28(2)20-47(64(51,52)33-10-11-36-37(19-33)60-27-59-36)21-38(61-41(49)25-57-40(48)22-46(13-16-53-4)14-17-54-5)35(45-43(50)62-39-24-58-42-34(39)12-15-55-42)18-30-6-8-32(9-7-30)56-23-31-26-63-29(3)44-31/h6-11,19,26,28,34-35,38-39,42H,12-18,20-25,27H2,1-5H3,(H,45,50)/t34-,35-,38+,39?,42+/m0/s1.

What are the key properties of [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate?

[2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate has a molecular weight of 935.08 g/mol, XLogP of 3.55, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-3-[[(3aS,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-[bis(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 143302113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).