methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

C52H79N11O25 — CID 166677193

IUPACmethyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCC(=O)N(CCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1)CCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1
InChIInChI=1S/C52H79N11O25/c1-6-14-75-18-22-79-24-25-80-23-19-76-15-9-38(66)63(12-8-7-10-57-49(69)87-41(36-28-81-51(71)85-36)43-39(59-30(2)64)32(61-47(53)54)26-34(83-43)45(67)73-4)13-17-78-21-20-77-16-11-58-50(70)88-42(37-29-82-52(72)86-37)44-40(60-31(3)65)33(62-48(55)56)27-35(84-44)46(68)74-5/h1,26-27,32-33,36-37,39-44H,7-25,28-29H2,2-5H3,(H,57,69)(H,58,70)(H,59,64)(H,60,65)(H4,53,54,61)(H4,55,56,62)/t32-,33-,36+,37+,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyZXJRQJUKTRSDFO-DLZZQYCYSA-N
MW1258.26 g/mol
LogP-3.82
Rot. Bonds39

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 166677193) has the molecular formula C52H79N11O25 and a molecular weight of 1258.26 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID166677193
Molecular FormulaC52H79N11O25
Molecular Weight1258.26 g/mol
Exact Mass1257.52
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCC(=O)N(CCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1)CCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1
InChIInChI=1S/C52H79N11O25/c1-6-14-75-18-22-79-24-25-80-23-19-76-15-9-38(66)63(12-8-7-10-57-49(69)87-41(36-28-81-51(71)85-36)43-39(59-30(2)64)32(61-47(53)54)26-34(83-43)45(67)73-4)13-17-78-21-20-77-16-11-58-50(70)88-42(37-29-82-52(72)86-37)44-40(60-31(3)65)33(62-48(55)56)27-35(84-44)46(68)74-5/h1,26-27,32-33,36-37,39-44H,7-25,28-29H2,2-5H3,(H,57,69)(H,58,70)(H,59,64)(H,60,65)(H4,53,54,61)(H4,55,56,62)/t32-,33-,36+,37+,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyZXJRQJUKTRSDFO-DLZZQYCYSA-N
XLogP-3.82
TPSA481.47 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.26
LogP ≤ 5-3.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

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'}

Analyze methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (CID 166677193) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCC(=O)N(CCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1)CCOCCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ZXJRQJUKTRSDFO-DLZZQYCYSA-N. The full InChI is InChI=1S/C52H79N11O25/c1-6-14-75-18-22-79-24-25-80-23-19-76-15-9-38(66)63(12-8-7-10-57-49(69)87-41(36-28-81-51(71)85-36)43-39(59-30(2)64)32(61-47(53)54)26-34(83-43)45(67)73-4)13-17-78-21-20-77-16-11-58-50(70)88-42(37-29-82-52(72)86-37)44-40(60-31(3)65)33(62-48(55)56)27-35(84-44)46(68)74-5/h1,26-27,32-33,36-37,39-44H,7-25,28-29H2,2-5H3,(H,57,69)(H,58,70)(H,59,64)(H,60,65)(H4,53,54,61)(H4,55,56,62)/t32-,33-,36+,37+,39+,40+,41+,42+,43+,44+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1258.26 g/mol, XLogP of -3.82, 39 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-4-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 166677193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).