[2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate

C61H91N5O15 — CID 157344548

About [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate

[2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate (PubChem CID 157344548) has the molecular formula C61H91N5O15 and a molecular weight of 1134.42 g/mol. Its IUPAC name is [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate
• PubChem CID: 157344548
• Molecular Formula: C61H91N5O15
• Molecular Weight: 1134.42 g/mol
• Exact Mass: 1133.65
• IUPAC Name: [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate
• SMILES: C#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(C)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C61H91N5O15/c1-18-24-48(44-28-29-49(46(32-44)66(74)75)80-60-57(79-42(13)67)39(10)38(9)41(12)78-60)81-61(73)64(15)53(35(5)6)58(71)62-52(34(3)4)59(72)63(14)54(36(7)19-2)50(76-16)33-51(69)65-30-23-27-45(65)56(77-17)40(11)47(68)31-37(8)55(70)43-25-21-20-22-26-43/h1,20-22,25-26,28-29,32,34-41,45,48,50,52-57,60,70H,19,23-24,27,30-31,33H2,2-17H3,(H,62,71)/t36-,37-,38?,39?,40-,41?,45-,48?,50+,52-,53-,54-,55+,56+,57?,60?/m0/s1
• InChIKey: PULXFYHCQXIOTA-FXSVKZSFSA-N
• XLogP: 8.47
• TPSA: 242.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.42
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate?

The IUPAC name of [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate (CID 157344548) is [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate.

What is the SMILES notation for [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate?

The canonical SMILES for [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate is C#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(C)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1.

What is the InChIKey of [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate?

The InChIKey is PULXFYHCQXIOTA-FXSVKZSFSA-N. The full InChI is InChI=1S/C61H91N5O15/c1-18-24-48(44-28-29-49(46(32-44)66(74)75)80-60-57(79-42(13)67)39(10)38(9)41(12)78-60)81-61(73)64(15)53(35(5)6)58(71)62-52(34(3)4)59(72)63(14)54(36(7)19-2)50(76-16)33-51(69)65-30-23-27-45(65)56(77-17)40(11)47(68)31-37(8)55(70)43-25-21-20-22-26-43/h1,20-22,25-26,28-29,32,34-41,45,48,50,52-57,60,70H,19,23-24,27,30-31,33H2,2-17H3,(H,62,71)/t36-,37-,38?,39?,40-,41?,45-,48?,50+,52-,53-,54-,55+,56+,57?,60?/m0/s1.

What are the key properties of [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate?

[2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate has a molecular weight of 1134.42 g/mol, XLogP of 8.47, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 157344548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).