tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate

C44H52N2O5 — CID 11285425

IUPACtert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(C[C@@H]1C(=O)OC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H52N2O5/c1-32(36-22-14-8-15-23-36)45(27-34-18-10-6-11-19-34)39-29-50-41(47)38(39)26-44(42(48)51-43(3,4)5)31-49-30-40(44)46(28-35-20-12-7-13-21-35)33(2)37-24-16-9-17-25-37/h6-25,32-33,38-40H,26-31H2,1-5H3/t32-,33-,38-,39-,40-,44+/m0/s1
InChIKeyIHLIMMCOGSKKND-DBSMZHAGSA-N
MW688.91 g/mol
LogP8.17
Rot. Bonds13

About tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate

tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate (PubChem CID 11285425) has the molecular formula C44H52N2O5 and a molecular weight of 688.91 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate
PubChem CID11285425
Molecular FormulaC44H52N2O5
Molecular Weight688.91 g/mol
Exact Mass688.39
IUPAC Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(C[C@@H]1C(=O)OC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H52N2O5/c1-32(36-22-14-8-15-23-36)45(27-34-18-10-6-11-19-34)39-29-50-41(47)38(39)26-44(42(48)51-43(3,4)5)31-49-30-40(44)46(28-35-20-12-7-13-21-35)33(2)37-24-16-9-17-25-37/h6-25,32-33,38-40H,26-31H2,1-5H3/t32-,33-,38-,39-,40-,44+/m0/s1
InChIKeyIHLIMMCOGSKKND-DBSMZHAGSA-N
XLogP8.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate (CID 11285425) is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(C[C@@H]1C(=O)OC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate?
The InChIKey is IHLIMMCOGSKKND-DBSMZHAGSA-N. The full InChI is InChI=1S/C44H52N2O5/c1-32(36-22-14-8-15-23-36)45(27-34-18-10-6-11-19-34)39-29-50-41(47)38(39)26-44(42(48)51-43(3,4)5)31-49-30-40(44)46(28-35-20-12-7-13-21-35)33(2)37-24-16-9-17-25-37/h6-25,32-33,38-40H,26-31H2,1-5H3/t32-,33-,38-,39-,40-,44+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate?
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate has a molecular weight of 688.91 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate is sourced from PubChem (CID 11285425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).