methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate

C28H44N2O4 — CID 41263636

IUPACmethyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C28H44N2O4/c1-22(19-26(31)29-24-17-13-8-6-4-3-5-7-9-14-18-24)20-27(32)30-25(28(33)34-2)21-23-15-11-10-12-16-23/h10-12,15-16,22,24-25H,3-9,13-14,17-21H2,1-2H3,(H,29,31)(H,30,32)/t22-,25-/m1/s1
InChIKeyMIYKZCIJVHWNDX-RCZVLFRGSA-N
MW472.67 g/mol
LogP5.09
Rot. Bonds9

About methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate (PubChem CID 41263636) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
PubChem CID41263636
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Namemethyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C28H44N2O4/c1-22(19-26(31)29-24-17-13-8-6-4-3-5-7-9-14-18-24)20-27(32)30-25(28(33)34-2)21-23-15-11-10-12-16-23/h10-12,15-16,22,24-25H,3-9,13-14,17-21H2,1-2H3,(H,29,31)(H,30,32)/t22-,25-/m1/s1
InChIKeyMIYKZCIJVHWNDX-RCZVLFRGSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911616
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
methyl 2-[[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoate
CID 78826843
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
CID 156884413

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate (CID 41263636) is methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The InChIKey is MIYKZCIJVHWNDX-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-22(19-26(31)29-24-17-13-8-6-4-3-5-7-9-14-18-24)20-27(32)30-25(28(33)34-2)21-23-15-11-10-12-16-23/h10-12,15-16,22,24-25H,3-9,13-14,17-21H2,1-2H3,(H,29,31)(H,30,32)/t22-,25-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate has a molecular weight of 472.67 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 41263636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).