methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate

C29H38N2O6 — CID 25096372

IUPACmethyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C1CCOCC1
InChIInChI=1S/C29H38N2O6/c1-36-28(34)13-12-27(33)31-25(19-22-10-6-3-7-11-22)26(32)20-24(18-21-8-4-2-5-9-21)30-29(35)23-14-16-37-17-15-23/h2-11,23-26,32H,12-20H2,1H3,(H,30,35)(H,31,33)/t24-,25-,26-/m0/s1
InChIKeyHRLLHOBIPHHXCF-GSDHBNRESA-N
MW510.63 g/mol
LogP2.57
Rot. Bonds13

About methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate (PubChem CID 25096372) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate
PubChem CID25096372
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Namemethyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C1CCOCC1
InChIInChI=1S/C29H38N2O6/c1-36-28(34)13-12-27(33)31-25(19-22-10-6-3-7-11-22)26(32)20-24(18-21-8-4-2-5-9-21)30-29(35)23-14-16-37-17-15-23/h2-11,23-26,32H,12-20H2,1H3,(H,30,35)(H,31,33)/t24-,25-,26-/m0/s1
InChIKeyHRLLHOBIPHHXCF-GSDHBNRESA-N
XLogP2.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate (CID 25096372) is methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C1CCOCC1.
What is the InChIKey of methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate?
The InChIKey is HRLLHOBIPHHXCF-GSDHBNRESA-N. The full InChI is InChI=1S/C29H38N2O6/c1-36-28(34)13-12-27(33)31-25(19-22-10-6-3-7-11-22)26(32)20-24(18-21-8-4-2-5-9-21)30-29(35)23-14-16-37-17-15-23/h2-11,23-26,32H,12-20H2,1H3,(H,30,35)(H,31,33)/t24-,25-,26-/m0/s1.
What are the key properties of methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate has a molecular weight of 510.63 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 25096372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).