5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid

C93H159N9O34S — CID 163760657

About 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid

5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid (PubChem CID 163760657) has the molecular formula C93H159N9O34S and a molecular weight of 1979.39 g/mol. Its IUPAC name is 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid
• PubChem CID: 163760657
• Molecular Formula: C93H159N9O34S
• Molecular Weight: 1979.39 g/mol
• Exact Mass: 1978.07
• IUPAC Name: 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic 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)CCCCC(=O)OCC(COC(CO)OC(CO)COC(CO)OC(CO)CO)OC(CO)C(C)OCC(COC(=O)CCCC(=O)O)OC(CO)OCCNCC(=O)CCCCCN1C(=O)CC(SC)C1=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C93H159N9O34S/c1-16-60(6)86(100(12)92(122)84(58(2)3)98-90(120)85(59(4)5)99(10)11)72(124-13)43-76(112)101-39-26-31-71(101)87(125-14)61(7)88(118)97-70(42-64-28-19-17-20-29-64)89(119)95-36-27-40-127-93(123)62(8)96-75(111)32-22-23-34-79(116)129-55-68(57-132-83(52-109)135-67(48-105)53-131-82(51-108)134-66(46-103)47-104)133-73(49-106)63(9)128-54-69(56-130-80(117)35-25-33-78(114)115)136-81(50-107)126-41-37-94-45-65(110)30-21-18-24-38-102-77(113)44-74(137-15)91(102)121/h17,19-20,28-29,58-63,66-74,81-87,94,103-109H,16,18,21-27,30-57H2,1-15H3,(H,95,119)(H,96,111)(H,97,118)(H,98,120)(H,114,115)/t60-,61+,62?,63?,67?,68?,69?,70-,71-,72+,73?,74?,81?,82?,83?,84-,85-,86-,87+/m0/s1
• InChIKey: LXWZCPSGJQYOOU-DOBARIDWSA-N
• XLogP: 0.32
• TPSA: 576.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 78
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.39
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid (CID 163760657) is 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic 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)CCCCC(=O)OCC(COC(CO)OC(CO)COC(CO)OC(CO)CO)OC(CO)C(C)OCC(COC(=O)CCCC(=O)O)OC(CO)OCCNCC(=O)CCCCCN1C(=O)CC(SC)C1=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 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid?

The InChIKey is LXWZCPSGJQYOOU-DOBARIDWSA-N. The full InChI is InChI=1S/C93H159N9O34S/c1-16-60(6)86(100(12)92(122)84(58(2)3)98-90(120)85(59(4)5)99(10)11)72(124-13)43-76(112)101-39-26-31-71(101)87(125-14)61(7)88(118)97-70(42-64-28-19-17-20-29-64)89(119)95-36-27-40-127-93(123)62(8)96-75(111)32-22-23-34-79(116)129-55-68(57-132-83(52-109)135-67(48-105)53-131-82(51-108)134-66(46-103)47-104)133-73(49-106)63(9)128-54-69(56-130-80(117)35-25-33-78(114)115)136-81(50-107)126-41-37-94-45-65(110)30-21-18-24-38-102-77(113)44-74(137-15)91(102)121/h17,19-20,28-29,58-63,66-74,81-87,94,103-109H,16,18,21-27,30-57H2,1-15H3,(H,95,119)(H,96,111)(H,97,118)(H,98,120)(H,114,115)/t60-,61+,62?,63?,67?,68?,69?,70-,71-,72+,73?,74?,81?,82?,83?,84-,85-,86-,87+/m0/s1.

What are the key properties of 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid?

5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid has a molecular weight of 1979.39 g/mol, XLogP of 0.32, 78 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[1-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-3-[6-[[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]-6-oxohexanoyl]oxypropan-2-yl]oxy-4-hydroxybutan-2-yl]oxy-2-[2-hydroxy-1-[2-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]ethoxy]ethoxy]propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 163760657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).