(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide

C21H29N5O3 — CID 54165434

IUPAC(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(CCCc1cncnc1)[C@H](C)C(N)=O
InChIInChI=1S/C21H29N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26(15(3)20(23)28)6-4-5-16-10-24-12-25-11-16/h7-8,10-12,15,19,27H,4-6,9,22H2,1-3H3,(H2,23,28)/t15-,19-/m1/s1
InChIKeyORIDDNNMDXEURR-DNVCBOLYSA-N
MW399.50 g/mol
LogP1.00
Rot. Bonds9

About (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide

(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide (PubChem CID 54165434) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide
PubChem CID54165434
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(CCCc1cncnc1)[C@H](C)C(N)=O
InChIInChI=1S/C21H29N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26(15(3)20(23)28)6-4-5-16-10-24-12-25-11-16/h7-8,10-12,15,19,27H,4-6,9,22H2,1-3H3,(H2,23,28)/t15-,19-/m1/s1
InChIKeyORIDDNNMDXEURR-DNVCBOLYSA-N
XLogP1.00
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54035221
2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 70362481
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54273530
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362812
methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate
CID 70386010
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54475906
(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 173042464
[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate
CID 54387268
2-amino-N-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-4-methylsulfinyl-N-(3-thiophen-2-ylpropyl)butanamide
CID 22838888
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 138718458

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide (CID 54165434) is (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide is Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(CCCc1cncnc1)[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide?
The InChIKey is ORIDDNNMDXEURR-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26(15(3)20(23)28)6-4-5-16-10-24-12-25-11-16/h7-8,10-12,15,19,27H,4-6,9,22H2,1-3H3,(H2,23,28)/t15-,19-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide?
(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide has a molecular weight of 399.50 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide is sourced from PubChem (CID 54165434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).