methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

C64H92N6O20 — CID 89182370

About methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (PubChem CID 89182370) has the molecular formula C64H92N6O20 and a molecular weight of 1265.46 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
• PubChem CID: 89182370
• Molecular Formula: C64H92N6O20
• Molecular Weight: 1265.46 g/mol
• Exact Mass: 1264.64
• IUPAC Name: methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
• SMILES: C#CCOc1cc(OC2O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)NC)OC)C(C)C)C(C)C
• InChI: InChI=1S/C64H92N6O20/c1-18-30-84-47-32-44(89-63-57(88-41(11)73)55(87-40(10)72)54(86-39(9)71)56(90-63)62(79)83-17)28-27-43(47)34-85-64(80)69(14)51(36(5)6)60(77)67-50(35(3)4)61(78)68(13)52(37(7)19-2)48(81-15)33-49(74)70-29-23-26-46(70)53(82-16)38(8)58(75)66-45(59(76)65-12)31-42-24-21-20-22-25-42/h1,20-22,24-25,27-28,32,35-38,45-46,48,50-57,63H,19,23,26,29-31,33-34H2,2-17H3,(H,65,76)(H,66,75)(H,67,77)/t37?,38-,45?,46+,48-,50+,51+,52+,53?,54+,55?,56+,57-,63?/m1/s1
• InChIKey: HJPKKSYYVJTTQC-AGWPIGAPSA-N
• XLogP: 3.90
• TPSA: 308.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (CID 89182370) is methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is C#CCOc1cc(OC2O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)NC)OC)C(C)C)C(C)C.

What is the InChIKey of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

The InChIKey is HJPKKSYYVJTTQC-AGWPIGAPSA-N. The full InChI is InChI=1S/C64H92N6O20/c1-18-30-84-47-32-44(89-63-57(88-41(11)73)55(87-40(10)72)54(86-39(9)71)56(90-63)62(79)83-17)28-27-43(47)34-85-64(80)69(14)51(36(5)6)60(77)67-50(35(3)4)61(78)68(13)52(37(7)19-2)48(81-15)33-49(74)70-29-23-26-46(70)53(82-16)38(8)58(75)66-45(59(76)65-12)31-42-24-21-20-22-25-42/h1,20-22,24-25,27-28,32,35-38,45-46,48,50-57,63H,19,23,26,29-31,33-34H2,2-17H3,(H,65,76)(H,66,75)(H,67,77)/t37?,38-,45?,46+,48-,50+,51+,52+,53?,54+,55?,56+,57-,63?/m1/s1.

What are the key properties of methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?

methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate has a molecular weight of 1265.46 g/mol, XLogP of 3.90, 31 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 89182370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).