(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

C22H32N6O3 — CID 176780158

IUPAC(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H32N6O3/c1-4-14(2)19(27-21(30)17(23)11-16-12-25-13-28(16)3)22(31)26-18(20(24)29)10-15-8-6-5-7-9-15/h5-9,12-14,17-19H,4,10-11,23H2,1-3H3,(H2,24,29)(H,26,31)(H,27,30)/t14-,17-,18-,19-/m0/s1
InChIKeyJHXXWGIIIOPKRM-QZHFEQFPSA-N
MW428.54 g/mol
LogP0.03
Rot. Bonds11

About (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (PubChem CID 176780158) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
PubChem CID176780158
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H32N6O3/c1-4-14(2)19(27-21(30)17(23)11-16-12-25-13-28(16)3)22(31)26-18(20(24)29)10-15-8-6-5-7-9-15/h5-9,12-14,17-19H,4,10-11,23H2,1-3H3,(H2,24,29)(H,26,31)(H,27,30)/t14-,17-,18-,19-/m0/s1
InChIKeyJHXXWGIIIOPKRM-QZHFEQFPSA-N
XLogP0.03
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 169180651
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
CID 169180597

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (CID 176780158) is (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The InChIKey is JHXXWGIIIOPKRM-QZHFEQFPSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-4-14(2)19(27-21(30)17(23)11-16-12-25-13-28(16)3)22(31)26-18(20(24)29)10-15-8-6-5-7-9-15/h5-9,12-14,17-19H,4,10-11,23H2,1-3H3,(H2,24,29)(H,26,31)(H,27,30)/t14-,17-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide has a molecular weight of 428.54 g/mol, XLogP of 0.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 176780158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).