methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate

C67H106N6O26 — CID 167688489

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 167688489) has the molecular formula C67H106N6O26 and a molecular weight of 1411.60 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 167688489
• Molecular Formula: C67H106N6O26
• Molecular Weight: 1411.60 g/mol
• Exact Mass: 1410.72
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H]1COC(C)(C)O1)CCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](NC(=C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C67H106N6O26/c1-18-26-84-32-34-88-36-37-89-35-33-87-29-23-52(75)73(24-30-85-27-19-21-53(76)94-57(50-40-90-66(12,13)96-50)56-42(2)46(38-48(92-56)60(78)82-16)68-43(3)70-62(80)98-64(6,7)8)25-31-86-28-20-22-54(77)95-58(51-41-91-67(14,15)97-51)59-55(72-45(5)74)47(39-49(93-59)61(79)83-17)69-44(4)71-63(81)99-65(9,10)11/h1,38-39,42,46-47,50-51,55-59,69H,4,19-37,40-41H2,2-3,5-17H3,(H,71,81)(H,72,74)(H,68,70,80)/t42-,46+,47+,50-,51-,55-,56-,57-,58-,59-/m1/s1
• InChIKey: WONNXGVPXSIWQV-ZKLAAYMASA-N
• XLogP: 3.94
• TPSA: 366.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 167688489) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCC(=O)N(CCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H]1COC(C)(C)O1)CCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](NC(=C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H]1COC(C)(C)O1.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is WONNXGVPXSIWQV-ZKLAAYMASA-N. The full InChI is InChI=1S/C67H106N6O26/c1-18-26-84-32-34-88-36-37-89-35-33-87-29-23-52(75)73(24-30-85-27-19-21-53(76)94-57(50-40-90-66(12,13)96-50)56-42(2)46(38-48(92-56)60(78)82-16)68-43(3)70-62(80)98-64(6,7)8)25-31-86-28-20-22-54(77)95-58(51-41-91-67(14,15)97-51)59-55(72-45(5)74)47(39-49(93-59)61(79)83-17)69-44(4)71-63(81)99-65(9,10)11/h1,38-39,42,46-47,50-51,55-59,69H,4,19-37,40-41H2,2-3,5-17H3,(H,71,81)(H,72,74)(H,68,70,80)/t42-,46+,47+,50-,51-,55-,56-,57-,58-,59-/m1/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1411.60 g/mol, XLogP of 3.94, 40 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[4-[2-[2-[4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]methoxy]-4-oxobutoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]butanoyloxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 167688489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).