methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate

C67H103N9O30 — CID 157460384

About methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 157460384) has the molecular formula C67H103N9O30 and a molecular weight of 1514.59 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 157460384
• Molecular Formula: C67H103N9O30
• Molecular Weight: 1514.59 g/mol
• Exact Mass: 1513.68
• IUPAC Name: methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCOCCNC(=O)CO[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(=O)O1)CCOCCNC(=O)CO[C@@H]([C@H]1OC(C(=O)OC)=C[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]1NC(C)=O)[C@H]1COC(=O)O1
• InChI: InChI=1S/C67H103N9O30/c1-16-22-90-28-30-94-32-33-95-31-29-91-23-17-51(80)76(20-26-92-24-18-68-49(78)38-96-54(47-36-98-63(86)102-47)53-40(2)43(34-45(100-53)57(81)88-14)70-41(3)71-60(83)104-65(5,6)7)21-27-93-25-19-69-50(79)39-97-55(48-37-99-64(87)103-48)56-52(72-42(4)77)44(35-46(101-56)58(82)89-15)73-59(74-61(84)105-66(8,9)10)75-62(85)106-67(11,12)13/h1,34-35,40,43-44,47-48,52-56H,17-33,36-39H2,2-15H3,(H,68,78)(H,69,79)(H,72,77)(H,70,71,83)(H2,73,74,75,84,85)/t40-,43+,44+,47+,48+,52-,53-,54+,55+,56-/m0/s1
• InChIKey: BTVVPHSVPUOWLI-JVARMJOWSA-N
• XLogP: 1.15
• TPSA: 463.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.59
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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 (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 157460384) is methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCC(=O)N(CCOCCNC(=O)CO[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(=O)O1)CCOCCNC(=O)CO[C@@H]([C@H]1OC(C(=O)OC)=C[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]1NC(C)=O)[C@H]1COC(=O)O1.

What is the InChIKey of methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is BTVVPHSVPUOWLI-JVARMJOWSA-N. The full InChI is InChI=1S/C67H103N9O30/c1-16-22-90-28-30-94-32-33-95-31-29-91-23-17-51(80)76(20-26-92-24-18-68-49(78)38-96-54(47-36-98-63(86)102-47)53-40(2)43(34-45(100-53)57(81)88-14)70-41(3)71-60(83)104-65(5,6)7)21-27-93-25-19-69-50(79)39-97-55(48-37-99-64(87)103-48)56-52(72-42(4)77)44(35-46(101-56)58(82)89-15)73-59(74-61(84)105-66(8,9)10)75-62(85)106-67(11,12)13/h1,34-35,40,43-44,47-48,52-56H,17-33,36-39H2,2-15H3,(H,68,78)(H,69,79)(H,72,77)(H,70,71,83)(H2,73,74,75,84,85)/t40-,43+,44+,47+,48+,52-,53-,54+,55+,56-/m0/s1.

What are the key properties of methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1514.59 g/mol, XLogP of 1.15, 40 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S)-2-[(S)-[2-[2-[2-[2-[2-[[2-[(S)-[(2S,3S,4R)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 157460384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).