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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

C82H138N16O28 — CID 167317032

About 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid

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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 167317032) has the molecular formula C82H138N16O28 and a molecular weight of 1796.09 g/mol. Its IUPAC name is 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 167317032
• Molecular Formula: C82H138N16O28
• Molecular Weight: 1796.09 g/mol
• Exact Mass: 1794.99
• IUPAC Name: 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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[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/C82H138N16O28/c1-17-48(6)70(97(14)78(117)68(46(2)3)95-77(116)69(47(4)5)96(12)13)58(122-15)37-67(110)98-32-21-25-55(98)73(123-16)49(7)74(113)94-52(35-51-23-19-18-20-24-51)75(114)84-29-22-33-125-80(120)50(8)91-62(105)36-53(79(118)119)92-61(104)27-31-85-81(121)126-44-54(76(115)90-38-56(100)71(111)72(112)57(101)43-99)93-66(109)42-89-65(108)41-88-64(107)40-87-63(106)39-86-59(102)26-30-83-60(103)28-34-124-45-82(9,10)11/h18-20,23-24,46-50,52-58,68-73,99-101,111-112H,17,21-22,25-45H2,1-16H3,(H,83,103)(H,84,114)(H,85,121)(H,86,102)(H,87,106)(H,88,107)(H,89,108)(H,90,115)(H,91,105)(H,92,104)(H,93,109)(H,94,113)(H,95,116)(H,118,119)/t48-,49+,50?,52-,53?,54?,55-,56-,57+,58+,68-,69-,70-,71+,72-,73+/m0/s1
• InChIKey: WTTDPIZLUNGWCL-PIOAMKINSA-N
• XLogP: -5.55
• TPSA: 623.83 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 59
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.09
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid (CID 167317032) is 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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[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 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is WTTDPIZLUNGWCL-PIOAMKINSA-N. The full InChI is InChI=1S/C82H138N16O28/c1-17-48(6)70(97(14)78(117)68(46(2)3)95-77(116)69(47(4)5)96(12)13)58(122-15)37-67(110)98-32-21-25-55(98)73(123-16)49(7)74(113)94-52(35-51-23-19-18-20-24-51)75(114)84-29-22-33-125-80(120)50(8)91-62(105)36-53(79(118)119)92-61(104)27-31-85-81(121)126-44-54(76(115)90-38-56(100)71(111)72(112)57(101)43-99)93-66(109)42-89-65(108)41-88-64(107)40-87-63(106)39-86-59(102)26-30-83-60(103)28-34-124-45-82(9,10)11/h18-20,23-24,46-50,52-58,68-73,99-101,111-112H,17,21-22,25-45H2,1-16H3,(H,83,103)(H,84,114)(H,85,121)(H,86,102)(H,87,106)(H,88,107)(H,89,108)(H,90,115)(H,91,105)(H,92,104)(H,93,109)(H,94,113)(H,95,116)(H,118,119)/t48-,49+,50?,52-,53?,54?,55-,56-,57+,58+,68-,69-,70-,71+,72-,73+/m0/s1.

What are the key properties of 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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid?

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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 1796.09 g/mol, XLogP of -5.55, 59 rotatable bonds, 19 hydrogen bond donors, and 28 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-[[(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-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167317032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).