(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

C86H146N12O31 — CID 167653228

About (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 167653228) has the molecular formula C86H146N12O31 and a molecular weight of 1844.17 g/mol. Its IUPAC name is (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 167653228
• Molecular Formula: C86H146N12O31
• Molecular Weight: 1844.17 g/mol
• Exact Mass: 1843.02
• IUPAC Name: (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]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)C[C@H](NC(=O)CCNC(=O)OCC(CC(=O)CNC(=O)CCOCC(C)(C)C)C(=O)N[C@@H](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@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C86H146N12O31/c1-17-49(6)71(97(14)82(120)69(47(2)3)95-81(119)70(48(4)5)96(12)13)64(125-15)40-68(110)98-34-21-25-59(98)76(126-16)50(7)77(115)94-57(37-52-23-19-18-20-24-52)80(118)87-32-22-35-128-84(123)51(8)91-67(109)39-58(83(121)122)92-66(108)30-33-88-85(124)129-45-53(38-55(102)41-89-65(107)31-36-127-46-86(9,10)11)78(116)93-56(79(117)90-42-61(104)73(112)75(114)63(106)44-100)28-26-54(101)27-29-60(103)72(111)74(113)62(105)43-99/h18-20,23-24,47-51,53,56-64,69-76,99-100,103-106,111-114H,17,21-22,25-46H2,1-16H3,(H,87,118)(H,88,124)(H,89,107)(H,90,117)(H,91,109)(H,92,108)(H,93,116)(H,94,115)(H,95,119)(H,121,122)/t49-,50+,51?,53?,56-,57-,58-,59-,60-,61-,62+,63+,64+,69-,70-,71-,72+,73+,74+,75+,76+/m0/s1
• InChIKey: QWPAODHBOZZQGA-YTQQLMPNSA-N
• XLogP: -4.26
• TPSA: 642.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 63
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.17
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (CID 167653228) is (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]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)C[C@H](NC(=O)CCNC(=O)OCC(CC(=O)CNC(=O)CCOCC(C)(C)C)C(=O)N[C@@H](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@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is QWPAODHBOZZQGA-YTQQLMPNSA-N. The full InChI is InChI=1S/C86H146N12O31/c1-17-49(6)71(97(14)82(120)69(47(2)3)95-81(119)70(48(4)5)96(12)13)64(125-15)40-68(110)98-34-21-25-59(98)76(126-16)50(7)77(115)94-57(37-52-23-19-18-20-24-52)80(118)87-32-22-35-128-84(123)51(8)91-67(109)39-58(83(121)122)92-66(108)30-33-88-85(124)129-45-53(38-55(102)41-89-65(107)31-36-127-46-86(9,10)11)78(116)93-56(79(117)90-42-61(104)73(112)75(114)63(106)44-100)28-26-54(101)27-29-60(103)72(111)74(113)62(105)43-99/h18-20,23-24,47-51,53,56-64,69-76,99-100,103-106,111-114H,17,21-22,25-46H2,1-16H3,(H,87,118)(H,88,124)(H,89,107)(H,90,117)(H,91,109)(H,92,108)(H,93,116)(H,94,115)(H,95,119)(H,121,122)/t49-,50+,51?,53?,56-,57-,58-,59-,60-,61-,62+,63+,64+,69-,70-,71-,72+,73+,74+,75+,76+/m0/s1.

What are the key properties of (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 1844.17 g/mol, XLogP of -4.26, 63 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,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]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167653228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).