(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide

C23H37N5O6 — CID 14019922

IUPAC(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C23H37N5O6/c1-14(2)11-19(23(34)25-9-10-29)28(4)20(31)13-26-21(32)15(3)27-22(33)18(24)12-16-5-7-17(30)8-6-16/h5-8,14-15,18-19,29-30H,9-13,24H2,1-4H3,(H,25,34)(H,26,32)(H,27,33)/t15-,18+,19+/m1/s1
InChIKeyVUGAWSMBDUQEPR-MNEFBYGVSA-N
MW479.58 g/mol
LogP-1.14
Rot. Bonds13

About (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide (PubChem CID 14019922) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide
PubChem CID14019922
Molecular FormulaC23H37N5O6
Molecular Weight479.58 g/mol
Exact Mass479.27
IUPAC Name(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C23H37N5O6/c1-14(2)11-19(23(34)25-9-10-29)28(4)20(31)13-26-21(32)15(3)27-22(33)18(24)12-16-5-7-17(30)8-6-16/h5-8,14-15,18-19,29-30H,9-13,24H2,1-4H3,(H,25,34)(H,26,32)(H,27,33)/t15-,18+,19+/m1/s1
InChIKeyVUGAWSMBDUQEPR-MNEFBYGVSA-N
XLogP-1.14
TPSA174.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[1-[(3-methyl-2-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 173196797
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91873493
(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 56845451
2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide
CID 10460365
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 22810700
(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 155903715
(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide
CID 158113566
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 22810691
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide (CID 14019922) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide is CC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The InChIKey is VUGAWSMBDUQEPR-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-14(2)11-19(23(34)25-9-10-29)28(4)20(31)13-26-21(32)15(3)27-22(33)18(24)12-16-5-7-17(30)8-6-16/h5-8,14-15,18-19,29-30H,9-13,24H2,1-4H3,(H,25,34)(H,26,32)(H,27,33)/t15-,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide?
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide has a molecular weight of 479.58 g/mol, XLogP of -1.14, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide is sourced from PubChem (CID 14019922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).