(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C23H34N4O2 — CID 144507668

IUPAC(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H34N4O2/c1-15-9-20(28)10-16(2)21(15)12-22(25)23(29)27-17(3)13-26-14-19(24)11-18-7-5-4-6-8-18/h4-10,17,19,22,26,28H,11-14,24-25H2,1-3H3,(H,27,29)/t17-,19+,22+/m1/s1
InChIKeyQREQYGHPJKOVAR-LZNRXBQRSA-N
MW398.55 g/mol
LogP1.54
Rot. Bonds10

About (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 144507668) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID144507668
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H34N4O2/c1-15-9-20(28)10-16(2)21(15)12-22(25)23(29)27-17(3)13-26-14-19(24)11-18-7-5-4-6-8-18/h4-10,17,19,22,26,28H,11-14,24-25H2,1-3H3,(H,27,29)/t17-,19+,22+/m1/s1
InChIKeyQREQYGHPJKOVAR-LZNRXBQRSA-N
XLogP1.54
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid
CID 57054045
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 144507668) is (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNC[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is QREQYGHPJKOVAR-LZNRXBQRSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-15-9-20(28)10-16(2)21(15)12-22(25)23(29)27-17(3)13-26-14-19(24)11-18-7-5-4-6-8-18/h4-10,17,19,22,26,28H,11-14,24-25H2,1-3H3,(H,27,29)/t17-,19+,22+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 398.55 g/mol, XLogP of 1.54, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 144507668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).