2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate

C125H210N17O49+ — CID 167571266

IUPAC2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](NC(=C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H]1COC(C)(C)O1)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H]1COC(C)(C)O1.C#CCOCCOCCOCCOCC[NH+](CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO.C=CCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C66H108N8O25.C48H80N8O21.C11H21NO3/c1-20-26-84-32-34-88-36-37-89-35-33-87-31-25-74(23-29-85-27-21-72(16)61(80)94-54(50-40-90-65(12,13)96-50)53-42(2)46(38-48(92-53)57(76)82-18)67-43(3)69-59(78)98-63(6,7)8)24-30-86-28-22-73(17)62(81)95-55(51-41-91-66(14,15)97-51)56-52(71-45(5)75)47(39-49(93-56)58(77)83-19)68-44(4)70-60(79)99-64(9,10)11;1-8-14-68-20-22-72-24-25-73-23-21-71-19-13-56(11-17-69-15-9-54(6)47(66)76-42(36(60)28-57)41-30(2)34(51-31(3)49)26-38(74-41)45(62)63)12-18-70-16-10-55(7)48(67)77-43(37(61)29-58)44-40(53-33(5)59)35(52-32(4)50)27-39(75-44)46(64)65;1-6-8-14-9-7-12(5)10(13)15-11(2,3)4/h1,38-39,42,46-47,50-56,67H,3,21-37,40-41H2,2,4-19H3,(H,69,78)(H,71,75)(H,68,70,79);1,26-27,30,34-37,40-44,51-52,57-58,60-61H,3-4,9-25,28-29,49-50H2,2,5-7H3,(H,53,59)(H,62,63)(H,64,65);6H,1,7-9H2,2-5H3/p+1/t42-,46+,47+,50-,51-,52-,53-,54-,55-,56-;30-,34+,35+,36-,37-,40-,41-,42-,43-,44-;/m11./s1
InChIKeyFXYXNRXHHOADEP-ZLYLPMBLSA-O
MW2735.12 g/mol
LogP0.41
Rot. Bonds83

About 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate

2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 167571266) has the molecular formula C125H210N17O49+ and a molecular weight of 2735.12 g/mol. Its IUPAC name is 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID167571266
Molecular FormulaC125H210N17O49+
Molecular Weight2735.12 g/mol
Exact Mass2733.45
IUPAC Name2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](NC(=C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H]1COC(C)(C)O1)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H]1COC(C)(C)O1.C#CCOCCOCCOCCOCC[NH+](CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO.C=CCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C66H108N8O25.C48H80N8O21.C11H21NO3/c1-20-26-84-32-34-88-36-37-89-35-33-87-31-25-74(23-29-85-27-21-72(16)61(80)94-54(50-40-90-65(12,13)96-50)53-42(2)46(38-48(92-53)57(76)82-18)67-43(3)69-59(78)98-63(6,7)8)24-30-86-28-22-73(17)62(81)95-55(51-41-91-66(14,15)97-51)56-52(71-45(5)75)47(39-49(93-56)58(77)83-19)68-44(4)70-60(79)99-64(9,10)11;1-8-14-68-20-22-72-24-25-73-23-21-71-19-13-56(11-17-69-15-9-54(6)47(66)76-42(36(60)28-57)41-30(2)34(51-31(3)49)26-38(74-41)45(62)63)12-18-70-16-10-55(7)48(67)77-43(37(61)29-58)44-40(53-33(5)59)35(52-32(4)50)27-39(75-44)46(64)65;1-6-8-14-9-7-12(5)10(13)15-11(2,3)4/h1,38-39,42,46-47,50-56,67H,3,21-37,40-41H2,2,4-19H3,(H,69,78)(H,71,75)(H,68,70,79);1,26-27,30,34-37,40-44,51-52,57-58,60-61H,3-4,9-25,28-29,49-50H2,2,5-7H3,(H,53,59)(H,62,63)(H,64,65);6H,1,7-9H2,2-5H3/p+1/t42-,46+,47+,50-,51-,52-,53-,54-,55-,56-;30-,34+,35+,36-,37-,40-,41-,42-,43-,44-;/m11./s1
InChIKeyFXYXNRXHHOADEP-ZLYLPMBLSA-O
XLogP0.41
TPSA792.68 Ų
H-Bond Donors16
H-Bond Acceptors54
Rotatable Bonds83
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002735.12
LogP ≤ 50.41
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1054

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 167571266) is 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](NC(=C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H]1COC(C)(C)O1)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O)[C@H]1COC(C)(C)O1.C#CCOCCOCCOCCOCC[NH+](CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=C)N)[C@H]1NC(C)=O)[C@H](O)CO.C=CCOCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is FXYXNRXHHOADEP-ZLYLPMBLSA-O. The full InChI is InChI=1S/C66H108N8O25.C48H80N8O21.C11H21NO3/c1-20-26-84-32-34-88-36-37-89-35-33-87-31-25-74(23-29-85-27-21-72(16)61(80)94-54(50-40-90-65(12,13)96-50)53-42(2)46(38-48(92-53)57(76)82-18)67-43(3)69-59(78)98-63(6,7)8)24-30-86-28-22-73(17)62(81)95-55(51-41-91-66(14,15)97-51)56-52(71-45(5)75)47(39-49(93-56)58(77)83-19)68-44(4)70-60(79)99-64(9,10)11;1-8-14-68-20-22-72-24-25-73-23-21-71-19-13-56(11-17-69-15-9-54(6)47(66)76-42(36(60)28-57)41-30(2)34(51-31(3)49)26-38(74-41)45(62)63)12-18-70-16-10-55(7)48(67)77-43(37(61)29-58)44-40(53-33(5)59)35(52-32(4)50)27-39(75-44)46(64)65;1-6-8-14-9-7-12(5)10(13)15-11(2,3)4/h1,38-39,42,46-47,50-56,67H,3,21-37,40-41H2,2,4-19H3,(H,69,78)(H,71,75)(H,68,70,79);1,26-27,30,34-37,40-44,51-52,57-58,60-61H,3-4,9-25,28-29,49-50H2,2,5-7H3,(H,53,59)(H,62,63)(H,64,65);6H,1,7-9H2,2-5H3/p+1/t42-,46+,47+,50-,51-,52-,53-,54-,55-,56-;30-,34+,35+,36-,37-,40-,41-,42-,43-,44-;/m11./s1.
What are the key properties of 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate?
2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 2735.12 g/mol, XLogP of 0.41, 83 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[[(1R,2R)-1-[(2R,3R,4R)-4-(1-aminoethenylamino)-6-carboxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl]-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azanium;tert-butyl N-methyl-N-(2-prop-2-enoxyethyl)carbamate;methyl (2R,3R,4R)-2-[(S)-[2-[2-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 167571266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).