tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate

C54H87N7O19 — CID 129288476

About tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate (PubChem CID 129288476) has the molecular formula C54H87N7O19 and a molecular weight of 1138.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
• PubChem CID: 129288476
• Molecular Formula: C54H87N7O19
• Molecular Weight: 1138.32 g/mol
• Exact Mass: 1137.61
• IUPAC Name: tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CNCCCN3C(=O)c4ccccc4C3=O)=CC[C@H]2NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H87N7O19/c1-30(60(14)50(72)80-54(11,12)13)38(64)46(73-27-26-62)76-40-35(57-42(66)37(63)22-24-56-47(69)77-51(2,3)4)28-36(59-49(71)79-53(8,9)10)41(39(40)65)75-45-34(58-48(70)78-52(5,6)7)21-20-31(74-45)29-55-23-17-25-61-43(67)32-18-15-16-19-33(32)44(61)68/h15-16,18-20,30,34-41,45-46,55,62-65H,17,21-29H2,1-14H3,(H,56,69)(H,57,66)(H,58,70)(H,59,71)/t30-,34+,35+,36-,37-,38+,39+,40-,41+,45+,46+/m0/s1
• InChIKey: HDTNXKCBNDBYMH-IFWARLDNSA-N
• XLogP: 2.93
• TPSA: 340.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.32
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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 tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate (CID 129288476) is tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate is C[C@@H]([C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CNCCCN3C(=O)c4ccccc4C3=O)=CC[C@H]2NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?

The InChIKey is HDTNXKCBNDBYMH-IFWARLDNSA-N. The full InChI is InChI=1S/C54H87N7O19/c1-30(60(14)50(72)80-54(11,12)13)38(64)46(73-27-26-62)76-40-35(57-42(66)37(63)22-24-56-47(69)77-51(2,3)4)28-36(59-49(71)79-53(8,9)10)41(39(40)65)75-45-34(58-48(70)78-52(5,6)7)21-20-31(74-45)29-55-23-17-25-61-43(67)32-18-15-16-19-33(32)44(61)68/h15-16,18-20,30,34-41,45-46,55,62-65H,17,21-29H2,1-14H3,(H,56,69)(H,57,66)(H,58,70)(H,59,71)/t30-,34+,35+,36-,37-,38+,39+,40-,41+,45+,46+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate has a molecular weight of 1138.32 g/mol, XLogP of 2.93, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).