methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate

C30H36N2O4 — CID 7897072

IUPACmethyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36N2O4/c1-36-28(34)26(16-21-10-6-3-7-11-21)31-27(33)25(15-20-8-4-2-5-9-20)32-29(35)30-17-22-12-23(18-30)14-24(13-22)19-30/h2-11,22-26H,12-19H2,1H3,(H,31,33)(H,32,35)/t22?,23?,24?,25-,26-,30?/m1/s1
InChIKeyUHSBKUPXEBIWJA-DUXSAXMYSA-N
MW488.63 g/mol
LogP3.83
Rot. Bonds9

About methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 7897072) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID7897072
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Namemethyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36N2O4/c1-36-28(34)26(16-21-10-6-3-7-11-21)31-27(33)25(15-20-8-4-2-5-9-20)32-29(35)30-17-22-12-23(18-30)14-24(13-22)19-30/h2-11,22-26H,12-19H2,1H3,(H,31,33)(H,32,35)/t22?,23?,24?,25-,26-,30?/m1/s1
InChIKeyUHSBKUPXEBIWJA-DUXSAXMYSA-N
XLogP3.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 9322762
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 124628943
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-2-[(2-carbamoyl-2-adamantyl)amino]-3-phenylpropanoate
CID 53388213
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 7897072) is methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is UHSBKUPXEBIWJA-DUXSAXMYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-36-28(34)26(16-21-10-6-3-7-11-21)31-27(33)25(15-20-8-4-2-5-9-20)32-29(35)30-17-22-12-23(18-30)14-24(13-22)19-30/h2-11,22-26H,12-19H2,1H3,(H,31,33)(H,32,35)/t22?,23?,24?,25-,26-,30?/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 488.63 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7897072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).