2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C104H150Cl2N12O32S6 — CID 161358684

IUPAC2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCOCCOCCNC(=O)CON=C(CSC)CSC)C1=O)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.CSCC(CSC)=NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C52H75ClN6O16S3.C35H48ClN3O10S.C17H27N3O6S2/c1-31-12-11-13-40(69-8)52(67)27-38(73-50(66)55-52)32(2)47-51(4,75-47)41(26-44(62)58(6)36-23-34(22-31)24-37(68-7)46(36)53)74-49(65)33(3)57(5)43(61)14-21-78-39-25-45(63)59(48(39)64)16-18-71-20-19-70-17-15-54-42(60)28-72-56-35(29-76-9)30-77-10;1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36;1-27-12-14(13-28-2)19-26-11-15(21)18-5-7-24-9-10-25-8-6-20-16(22)3-4-17(20)23/h11-13,23-24,32-33,38-41,47,67H,14-22,25-30H2,1-10H3,(H,54,60)(H,55,66);9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43);3-4H,5-13H2,1-2H3,(H,18,21)/b13-11+,31-12+;11-9+,19-10+;/t32?,33-,38-,39?,40+,41-,47-,51-,52-;20?,21-,25-,26+,27-,31-,34-,35-;/m00./s1
InChIKeyVOWPSCXVIIUYEE-PEQVXTMFSA-N
MW2343.70 g/mol
LogP8.01
Rot. Bonds48

About 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 161358684) has the molecular formula C104H150Cl2N12O32S6 and a molecular weight of 2343.70 g/mol. Its IUPAC name is 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

Compound Name2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
PubChem CID161358684
Molecular FormulaC104H150Cl2N12O32S6
Molecular Weight2343.70 g/mol
Exact Mass2340.82
IUPAC Name2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCOCCOCCNC(=O)CON=C(CSC)CSC)C1=O)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.CSCC(CSC)=NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C52H75ClN6O16S3.C35H48ClN3O10S.C17H27N3O6S2/c1-31-12-11-13-40(69-8)52(67)27-38(73-50(66)55-52)32(2)47-51(4,75-47)41(26-44(62)58(6)36-23-34(22-31)24-37(68-7)46(36)53)74-49(65)33(3)57(5)43(61)14-21-78-39-25-45(63)59(48(39)64)16-18-71-20-19-70-17-15-54-42(60)28-72-56-35(29-76-9)30-77-10;1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36;1-27-12-14(13-28-2)19-26-11-15(21)18-5-7-24-9-10-25-8-6-20-16(22)3-4-17(20)23/h11-13,23-24,32-33,38-41,47,67H,14-22,25-30H2,1-10H3,(H,54,60)(H,55,66);9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43);3-4H,5-13H2,1-2H3,(H,18,21)/b13-11+,31-12+;11-9+,19-10+;/t32?,33-,38-,39?,40+,41-,47-,51-,52-;20?,21-,25-,26+,27-,31-,34-,35-;/m00./s1
InChIKeyVOWPSCXVIIUYEE-PEQVXTMFSA-N
XLogP8.01
TPSA526.00 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms156
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.70
LogP ≤ 58.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?
The IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 161358684) is 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.
What is the SMILES notation for 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?
The canonical SMILES for 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCOCCOCCNC(=O)CON=C(CSC)CSC)C1=O)[C@]1(C)O[C@H]1C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.CSCC(CSC)=NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?
The InChIKey is VOWPSCXVIIUYEE-PEQVXTMFSA-N. The full InChI is InChI=1S/C52H75ClN6O16S3.C35H48ClN3O10S.C17H27N3O6S2/c1-31-12-11-13-40(69-8)52(67)27-38(73-50(66)55-52)32(2)47-51(4,75-47)41(26-44(62)58(6)36-23-34(22-31)24-37(68-7)46(36)53)74-49(65)33(3)57(5)43(61)14-21-78-39-25-45(63)59(48(39)64)16-18-71-20-19-70-17-15-54-42(60)28-72-56-35(29-76-9)30-77-10;1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36;1-27-12-14(13-28-2)19-26-11-15(21)18-5-7-24-9-10-25-8-6-20-16(22)3-4-17(20)23/h11-13,23-24,32-33,38-41,47,67H,14-22,25-30H2,1-10H3,(H,54,60)(H,55,66);9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43);3-4H,5-13H2,1-2H3,(H,18,21)/b13-11+,31-12+;11-9+,19-10+;/t32?,33-,38-,39?,40+,41-,47-,51-,52-;20?,21-,25-,26+,27-,31-,34-,35-;/m00./s1.
What are the key properties of 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?
2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 2343.70 g/mol, XLogP of 8.01, 48 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxy-N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]acetamide;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate;[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 161358684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).