bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane

C92H142N8O30 — CID 157420648

About bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane

bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane (PubChem CID 157420648) has the molecular formula C92H142N8O30 and a molecular weight of 1840.17 g/mol. Its IUPAC name is bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane.

Molecular Properties

• Compound Name: bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane
• PubChem CID: 157420648
• Molecular Formula: C92H142N8O30
• Molecular Weight: 1840.17 g/mol
• Exact Mass: 1838.98
• IUPAC Name: bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane
• SMILES: C.CC(=O)OC1C(Oc2ccc(NC(=O)CONC(=O)OC(C)(C)C)cc2CO)OC(C)C(C)C1C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)CONC(=O)OC(C)(C)C)ccc1OC1OC(C)C(C)C(C)C1OC(C)=O)C(C)C.O=C=O.O=C=O
• InChI: InChI=1S/C65H102N6O17.C24H36N2O9.2CO2.CH4/c1-20-38(6)56(52(81-18)33-54(75)71-30-24-27-49(71)58(82-19)41(9)60(77)66-42(10)57(76)45-25-22-21-23-26-45)69(16)61(78)48(36(2)3)32-50(73)55(37(4)5)70(17)64(80)83-34-46-31-47(67-53(74)35-84-68-63(79)88-65(13,14)15)28-29-51(46)87-62-59(86-44(12)72)40(8)39(7)43(11)85-62;1-13-14(2)21(33-16(4)28)22(32-15(13)3)34-19-9-8-18(10-17(19)11-27)25-20(29)12-31-26-23(30)35-24(5,6)7;2*2-1-3;/h21-23,25-26,28-29,31,36-43,48-49,52,55-59,62,76H,20,24,27,30,32-35H2,1-19H3,(H,66,77)(H,67,74)(H,68,79);8-10,13-15,21-22,27H,11-12H2,1-7H3,(H,25,29)(H,26,30);;;1H4/t38?,39?,40?,41-,42-,43?,48+,49+,52-,55+,56+,57-,58-,59?,62?;;;;/m1..../s1
• InChIKey: BPJAZMRMHBMYGV-MTTNMKNQSA-N
• XLogP: 10.76
• TPSA: 486.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.17
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane?

The IUPAC name of bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane (CID 157420648) is bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane.

What is the SMILES notation for bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane?

The canonical SMILES for bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane is C.CC(=O)OC1C(Oc2ccc(NC(=O)CONC(=O)OC(C)(C)C)cc2CO)OC(C)C(C)C1C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)CONC(=O)OC(C)(C)C)ccc1OC1OC(C)C(C)C(C)C1OC(C)=O)C(C)C.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane?

The InChIKey is BPJAZMRMHBMYGV-MTTNMKNQSA-N. The full InChI is InChI=1S/C65H102N6O17.C24H36N2O9.2CO2.CH4/c1-20-38(6)56(52(81-18)33-54(75)71-30-24-27-49(71)58(82-19)41(9)60(77)66-42(10)57(76)45-25-22-21-23-26-45)69(16)61(78)48(36(2)3)32-50(73)55(37(4)5)70(17)64(80)83-34-46-31-47(67-53(74)35-84-68-63(79)88-65(13,14)15)28-29-51(46)87-62-59(86-44(12)72)40(8)39(7)43(11)85-62;1-13-14(2)21(33-16(4)28)22(32-15(13)3)34-19-9-8-18(10-17(19)11-27)25-20(29)12-31-26-23(30)35-24(5,6)7;2*2-1-3;/h21-23,25-26,28-29,31,36-43,48-49,52,55-59,62,76H,20,24,27,30,32-35H2,1-19H3,(H,66,77)(H,67,74)(H,68,79);8-10,13-15,21-22,27H,11-12H2,1-7H3,(H,25,29)(H,26,30);;;1H4/t38?,39?,40?,41-,42-,43?,48+,49+,52-,55+,56+,57-,58-,59?,62?;;;;/m1..../s1.

What are the key properties of bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane?

bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane has a molecular weight of 1840.17 g/mol, XLogP of 10.76, 38 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane is sourced from PubChem (CID 157420648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).