[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate

C46H74N2O12 — CID 134845157

IUPAC[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCC1OCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H74N2O12/c1-11-12-14-20-32(48(23-17-21-36-54-25-26-55-36)43(53)57-29-31-18-15-13-16-19-31)27-33-28-34(49)22-24-47(33)39-38(60-42(52)46(8,9)10)37(59-41(51)45(5,6)7)35(30-56-39)58-40(50)44(2,3)4/h13,15-16,18-19,32-39,49H,11-12,14,17,20-30H2,1-10H3/t32-,33+,34?,35-,37?,38?,39+/m1/s1
InChIKeyXAJJEQDLJXUNRU-NLZVCLKFSA-N
MW847.10 g/mol
LogP7.17
Rot. Bonds17

About [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate

[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845157) has the molecular formula C46H74N2O12 and a molecular weight of 847.10 g/mol. Its IUPAC name is [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845157
Molecular FormulaC46H74N2O12
Molecular Weight847.10 g/mol
Exact Mass846.52
IUPAC Name[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCC1OCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H74N2O12/c1-11-12-14-20-32(48(23-17-21-36-54-25-26-55-36)43(53)57-29-31-18-15-13-16-19-31)27-33-28-34(49)22-24-47(33)39-38(60-42(52)46(8,9)10)37(59-41(51)45(5,6)7)35(30-56-39)58-40(50)44(2,3)4/h13,15-16,18-19,32-39,49H,11-12,14,17,20-30H2,1-10H3/t32-,33+,34?,35-,37?,38?,39+/m1/s1
InChIKeyXAJJEQDLJXUNRU-NLZVCLKFSA-N
XLogP7.17
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (CID 134845157) is [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@H](C[C@H]1CC(O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCC1OCCO1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is XAJJEQDLJXUNRU-NLZVCLKFSA-N. The full InChI is InChI=1S/C46H74N2O12/c1-11-12-14-20-32(48(23-17-21-36-54-25-26-55-36)43(53)57-29-31-18-15-13-16-19-31)27-33-28-34(49)22-24-47(33)39-38(60-42(52)46(8,9)10)37(59-41(51)45(5,6)7)35(30-56-39)58-40(50)44(2,3)4/h13,15-16,18-19,32-39,49H,11-12,14,17,20-30H2,1-10H3/t32-,33+,34?,35-,37?,38?,39+/m1/s1.
What are the key properties of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 847.10 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).