[(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

C52H93N7O19 — CID 58919051

About [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

[(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (PubChem CID 58919051) has the molecular formula C52H93N7O19 and a molecular weight of 1120.35 g/mol. Its IUPAC name is [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• PubChem CID: 58919051
• Molecular Formula: C52H93N7O19
• Molecular Weight: 1120.35 g/mol
• Exact Mass: 1119.65
• IUPAC Name: [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C(C(O)CN)O[C@@H](O[C@H]2C(O)C(O[C@@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](C)CCNC(=O)OC(C)(C)C)C(C)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H93N7O19/c1-26(21-22-54-43(64)74-48(4,5)6)40(63)56-31-23-32(58-46(67)77-51(13,14)15)37(72-42-30(57-45(66)76-50(10,11)12)20-19-29(70-42)25-55-44(65)75-49(7,8)9)35(62)36(31)71-41-27(2)34(59-47(68)78-52(16,17)18)39(69-28(3)60)38(73-41)33(61)24-53/h26-27,29-39,41-42,61-62H,19-25,53H2,1-18H3,(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H,58,67)(H,59,68)/t26-,27?,29?,30?,31+,32-,33?,34+,35?,36+,37?,38?,39+,41+,42-/m0/s1
• InChIKey: OKYGIWGCGORLLD-PWAQEFJQSA-N
• XLogP: 3.88
• TPSA: 350.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.35
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The IUPAC name of [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (CID 58919051) is [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is CC(=O)O[C@H]1C(C(O)CN)O[C@@H](O[C@H]2C(O)C(O[C@@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](C)CCNC(=O)OC(C)(C)C)C(C)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The InChIKey is OKYGIWGCGORLLD-PWAQEFJQSA-N. The full InChI is InChI=1S/C52H93N7O19/c1-26(21-22-54-43(64)74-48(4,5)6)40(63)56-31-23-32(58-46(67)77-51(13,14)15)37(72-42-30(57-45(66)76-50(10,11)12)20-19-29(70-42)25-55-44(65)75-49(7,8)9)35(62)36(31)71-41-27(2)34(59-47(68)78-52(16,17)18)39(69-28(3)60)38(73-41)33(61)24-53/h26-27,29-39,41-42,61-62H,19-25,53H2,1-18H3,(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H,58,67)(H,59,68)/t26-,27?,29?,30?,31+,32-,33?,34+,35?,36+,37?,38?,39+,41+,42-/m0/s1.

What are the key properties of [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

[(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate has a molecular weight of 1120.35 g/mol, XLogP of 3.88, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-2-(2-amino-1-hydroxyethyl)-6-[(1R,4S,6R)-2-hydroxy-6-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 58919051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).