6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C90H124N8O29 — CID 155204005

About 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155204005) has the molecular formula C90H124N8O29 and a molecular weight of 1782.01 g/mol. Its IUPAC name is 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 155204005
• Molecular Formula: C90H124N8O29
• Molecular Weight: 1782.01 g/mol
• Exact Mass: 1780.85
• IUPAC Name: 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C90H124N8O29/c1-19-48(8)71(65(116-17)40-67(103)98-39-27-34-64(98)75(117-18)49(9)81(107)91-50(10)76(56-28-21-20-22-29-56)126-87-74(106)72(104)73(105)78(127-87)86(112)113)96(15)85(111)69(46(4)5)94-84(110)70(47(6)7)97(16)90(115)121-41-55-35-37-57(38-36-55)92-82(108)63(43-119-88-80(124-54(14)102)79(123-53(13)101)77(122-52(12)100)66(125-88)44-118-51(11)99)93-83(109)68(45(2)3)95-89(114)120-42-62-60-32-25-23-30-58(60)59-31-24-26-33-61(59)62/h20-26,28-33,35-38,45-50,62-66,68-80,87-88,104-106H,19,27,34,39-44H2,1-18H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,114)(H,112,113)
• InChIKey: GXAFAHJZVSHRGO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 483.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155204005) is 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(C)C.

What is the InChIKey of 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GXAFAHJZVSHRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H124N8O29/c1-19-48(8)71(65(116-17)40-67(103)98-39-27-34-64(98)75(117-18)49(9)81(107)91-50(10)76(56-28-21-20-22-29-56)126-87-74(106)72(104)73(105)78(127-87)86(112)113)96(15)85(111)69(46(4)5)94-84(110)70(47(6)7)97(16)90(115)121-41-55-35-37-57(38-36-55)92-82(108)63(43-119-88-80(124-54(14)102)79(123-53(13)101)77(122-52(12)100)66(125-88)44-118-51(11)99)93-83(109)68(45(2)3)95-89(114)120-42-62-60-32-25-23-30-58(60)59-31-24-26-33-61(59)62/h20-26,28-33,35-38,45-50,62-66,68-80,87-88,104-106H,19,27,34,39-44H2,1-18H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,114)(H,112,113).

What are the key properties of 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1782.01 g/mol, XLogP of 5.58, 41 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155204005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).