[3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

C135H204N14O38+2 — CID 162247196

About [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

[3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (PubChem CID 162247196) has the molecular formula C135H204N14O38+2 and a molecular weight of 2631.18 g/mol. Its IUPAC name is [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• PubChem CID: 162247196
• Molecular Formula: C135H204N14O38+2
• Molecular Weight: 2631.18 g/mol
• Exact Mass: 2629.45
• IUPAC Name: [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)[C@H](CN)N2C(=O)C=CC2=O)c1)C(C)C
• InChI: InChI=1S/C70H105N7O20.C65H97N7O18/c1-17-40(6)57(52(93-15)35-56(83)75-31-21-24-47(75)63(94-16)42(8)49(78)32-41(7)59(84)44-22-19-18-20-23-44)74(12)66(89)45(38(2)3)34-50(79)58(39(4)5)77(13,14)37-43-25-26-51(95-68-62(87)60(85)61(86)64(96-68)67(90)91)46(33-43)73-53(80)29-30-71-65(88)48(76-54(81)27-28-55(76)82)36-72-69(92)97-70(9,10)11;1-14-37(6)54(49(87-12)32-53(78)70-28-18-21-44(70)60(88-13)39(8)46(73)29-38(7)56(79)41-19-16-15-17-20-41)69(9)63(84)42(35(2)3)31-47(74)55(36(4)5)72(10,11)34-40-22-23-48(89-65-59(82)57(80)58(81)61(90-65)64(85)86)43(30-40)68-50(75)26-27-67-62(83)45(33-66)71-51(76)24-25-52(71)77/h18-20,22-23,25-28,33,38-42,45,47-48,52,57-64,68,84-87H,17,21,24,29-32,34-37H2,1-16H3,(H3-,71,72,73,80,88,90,91,92);15-17,19-20,22-25,30,35-39,42,44-45,49,54-61,65,79-82H,14,18,21,26-29,31-34,66H2,1-13H3,(H2-,67,68,75,83,85,86)/p+2/t40-,41-,42-,45-,47-,48?,52+,57-,58-,59+,60-,61-,62+,63+,64-,68+;37-,38-,39-,42-,44-,45-,49+,54-,55-,56+,57-,58-,59+,60+,61-,65+/m00/s1
• InChIKey: ZXMOFWKFRRYGSV-YDXCBYFUSA-P
• XLogP: 7.04
• TPSA: 715.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 69
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.18
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The IUPAC name of [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (CID 162247196) is [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

What is the SMILES notation for [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The canonical SMILES for [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)[C@H](CN)N2C(=O)C=CC2=O)c1)C(C)C.

What is the InChIKey of [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The InChIKey is ZXMOFWKFRRYGSV-YDXCBYFUSA-P. The full InChI is InChI=1S/C70H105N7O20.C65H97N7O18/c1-17-40(6)57(52(93-15)35-56(83)75-31-21-24-47(75)63(94-16)42(8)49(78)32-41(7)59(84)44-22-19-18-20-23-44)74(12)66(89)45(38(2)3)34-50(79)58(39(4)5)77(13,14)37-43-25-26-51(95-68-62(87)60(85)61(86)64(96-68)67(90)91)46(33-43)73-53(80)29-30-71-65(88)48(76-54(81)27-28-55(76)82)36-72-69(92)97-70(9,10)11;1-14-37(6)54(49(87-12)32-53(78)70-28-18-21-44(70)60(88-13)39(8)46(73)29-38(7)56(79)41-19-16-15-17-20-41)69(9)63(84)42(35(2)3)31-47(74)55(36(4)5)72(10,11)34-40-22-23-48(89-65-59(82)57(80)58(81)61(90-65)64(85)86)43(30-40)68-50(75)26-27-67-62(83)45(33-66)71-51(76)24-25-52(71)77/h18-20,22-23,25-28,33,38-42,45,47-48,52,57-64,68,84-87H,17,21,24,29-32,34-37H2,1-16H3,(H3-,71,72,73,80,88,90,91,92);15-17,19-20,22-25,30,35-39,42,44-45,49,54-61,65,79-82H,14,18,21,26-29,31-34,66H2,1-13H3,(H2-,67,68,75,83,85,86)/p+2/t40-,41-,42-,45-,47-,48?,52+,57-,58-,59+,60-,61-,62+,63+,64-,68+;37-,38-,39-,42-,44-,45-,49+,54-,55-,56+,57-,58-,59+,60+,61-,65+/m00/s1.

What are the key properties of [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

[3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium has a molecular weight of 2631.18 g/mol, XLogP of 7.04, 69 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is sourced from PubChem (CID 162247196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).