tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate

C33H65NO9 — CID 71104362

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate
SMILESCCCCOCC1O[C@H](OC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(C)C)C(OCCCC)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C33H65NO9/c1-10-14-18-37-23-26-28(38-19-15-11-2)29(39-20-16-12-3)30(40-21-17-13-4)31(42-26)41-22-25(27(35)24(5)6)34-32(36)43-33(7,8)9/h24-31,35H,10-23H2,1-9H3,(H,34,36)/t25-,26?,27+,28-,29?,30?,31-/m0/s1
InChIKeyLCZHYDHDACVRQS-YIFPJEILSA-N
MW619.88 g/mol
LogP6.01
Rot. Bonds23

About tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate (PubChem CID 71104362) has the molecular formula C33H65NO9 and a molecular weight of 619.88 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate
PubChem CID71104362
Molecular FormulaC33H65NO9
Molecular Weight619.88 g/mol
Exact Mass619.47
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate
SMILESCCCCOCC1O[C@H](OC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(C)C)C(OCCCC)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C33H65NO9/c1-10-14-18-37-23-26-28(38-19-15-11-2)29(39-20-16-12-3)30(40-21-17-13-4)31(42-26)41-22-25(27(35)24(5)6)34-32(36)43-33(7,8)9/h24-31,35H,10-23H2,1-9H3,(H,34,36)/t25-,26?,27+,28-,29?,30?,31-/m0/s1
InChIKeyLCZHYDHDACVRQS-YIFPJEILSA-N
XLogP6.01
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate (CID 71104362) is tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate is CCCCOCC1O[C@H](OC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(C)C)C(OCCCC)C(OCCCC)[C@H]1OCCCC.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate?
The InChIKey is LCZHYDHDACVRQS-YIFPJEILSA-N. The full InChI is InChI=1S/C33H65NO9/c1-10-14-18-37-23-26-28(38-19-15-11-2)29(39-20-16-12-3)30(40-21-17-13-4)31(42-26)41-22-25(27(35)24(5)6)34-32(36)43-33(7,8)9/h24-31,35H,10-23H2,1-9H3,(H,34,36)/t25-,26?,27+,28-,29?,30?,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate has a molecular weight of 619.88 g/mol, XLogP of 6.01, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate is sourced from PubChem (CID 71104362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).