methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C59H87N5O19 — CID 89182564

About methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 89182564) has the molecular formula C59H87N5O19 and a molecular weight of 1170.36 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 89182564
• Molecular Formula: C59H87N5O19
• Molecular Weight: 1170.36 g/mol
• Exact Mass: 1169.60
• IUPAC Name: methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OC2O[C@H](C(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1O)C(C)C
• InChI: InChI=1S/C59H87N5O19/c1-16-34(6)50(44(75-12)30-47(68)64-26-20-23-42(64)51(76-13)35(7)53(69)60-41(56(72)77-14)27-38-21-18-17-19-22-38)62(10)55(71)48(32(2)3)61-54(70)49(33(4)5)63(11)59(74)79-31-39-24-25-40(28-43(39)67)82-58-52(81-37(9)66)45(80-36(8)65)29-46(83-58)57(73)78-15/h17-19,21-22,24-25,28,32-35,41-42,44-46,48-52,58,67H,16,20,23,26-27,29-31H2,1-15H3,(H,60,69)(H,61,70)/t34?,35?,41?,42-,44?,45-,46-,48-,49?,50-,51?,52+,58?/m0/s1
• InChIKey: YWHHHKLVISUWCE-CGIYSOKISA-N
• XLogP: 4.48
• TPSA: 290.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.36
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 89182564) is methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OC2O[C@H](C(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1O)C(C)C.

What is the InChIKey of methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is YWHHHKLVISUWCE-CGIYSOKISA-N. The full InChI is InChI=1S/C59H87N5O19/c1-16-34(6)50(44(75-12)30-47(68)64-26-20-23-42(64)51(76-13)35(7)53(69)60-41(56(72)77-14)27-38-21-18-17-19-22-38)62(10)55(71)48(32(2)3)61-54(70)49(33(4)5)63(11)59(74)79-31-39-24-25-40(28-43(39)67)82-58-52(81-37(9)66)45(80-36(8)65)29-46(83-58)57(73)78-15/h17-19,21-22,24-25,28,32-35,41-42,44-46,48-52,58,67H,16,20,23,26-27,29-31H2,1-15H3,(H,60,69)(H,61,70)/t34?,35?,41?,42-,44?,45-,46-,48-,49?,50-,51?,52+,58?/m0/s1.

What are the key properties of methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1170.36 g/mol, XLogP of 4.48, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R)-4,5-diacetyloxy-6-[3-hydroxy-4-[[[1-[[(2S)-1-[[(4S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 89182564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).