4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

C94H159N17O35 — CID 161135945

About 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 161135945) has the molecular formula C94H159N17O35 and a molecular weight of 2087.39 g/mol. Its IUPAC name is 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 161135945
• Molecular Formula: C94H159N17O35
• Molecular Weight: 2087.39 g/mol
• Exact Mass: 2086.12
• IUPAC Name: 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CC(NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NC(CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C94H159N17O35/c1-17-53(6)79(110(14)90(137)77(51(2)3)108-89(136)78(52(4)5)109(12)13)67(142-15)41-76(127)111-36-21-25-62(111)84(143-16)54(7)85(132)107-59(39-56-23-19-18-20-24-56)87(134)96-33-22-37-145-92(140)55(8)103-71(122)40-60(91(138)139)104-70(121)31-35-97-93(141)146-49-61(105-75(126)46-101-74(125)45-100-73(124)44-99-72(123)43-98-68(119)30-34-95-69(120)32-38-144-50-94(9,10)11)88(135)106-58(86(133)102-42-64(116)81(129)83(131)66(118)48-113)28-26-57(114)27-29-63(115)80(128)82(130)65(117)47-112/h18-20,23-24,51-55,58-67,77-84,112-113,115-118,128-131H,17,21-22,25-50H2,1-16H3,(H,95,120)(H,96,134)(H,97,141)(H,98,119)(H,99,123)(H,100,124)(H,101,125)(H,102,133)(H,103,122)(H,104,121)(H,105,126)(H,106,135)(H,107,132)(H,108,136)(H,138,139)/t53-,54+,55?,58?,59-,60?,61?,62-,63-,64-,65+,66+,67+,77?,78-,79-,80+,81+,82+,83+,84+/m0/s1
• InChIKey: WZDFPMJQYZGGQW-IBRZSOGYSA-N
• XLogP: -8.50
• TPSA: 771.15 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.39
LogP ≤ 5	-8.50
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (CID 161135945) is 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CC(NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NC(CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is WZDFPMJQYZGGQW-IBRZSOGYSA-N. The full InChI is InChI=1S/C94H159N17O35/c1-17-53(6)79(110(14)90(137)77(51(2)3)108-89(136)78(52(4)5)109(12)13)67(142-15)41-76(127)111-36-21-25-62(111)84(143-16)54(7)85(132)107-59(39-56-23-19-18-20-24-56)87(134)96-33-22-37-145-92(140)55(8)103-71(122)40-60(91(138)139)104-70(121)31-35-97-93(141)146-49-61(105-75(126)46-101-74(125)45-100-73(124)44-99-72(123)43-98-68(119)30-34-95-69(120)32-38-144-50-94(9,10)11)88(135)106-58(86(133)102-42-64(116)81(129)83(131)66(118)48-113)28-26-57(114)27-29-63(115)80(128)82(130)65(117)47-112/h18-20,23-24,51-55,58-67,77-84,112-113,115-118,128-131H,17,21-22,25-50H2,1-16H3,(H,95,120)(H,96,134)(H,97,141)(H,98,119)(H,99,123)(H,100,124)(H,101,125)(H,102,133)(H,103,122)(H,104,121)(H,105,126)(H,106,135)(H,107,132)(H,108,136)(H,138,139)/t53-,54+,55?,58?,59-,60?,61?,62-,63-,64-,65+,66+,67+,77?,78-,79-,80+,81+,82+,83+,84+/m0/s1.

What are the key properties of 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 2087.39 g/mol, XLogP of -8.50, 71 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 161135945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).