[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium

C26H36ClN4O4+ — CID 59028155

IUPAC[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C
InChIInChI=1S/C26H35ClN4O4/c1-4-29-26(35)23(32)21(15-18-10-12-19(27)13-11-18)30-25(34)22(16(2)3)31-24(33)20(28)14-17-8-6-5-7-9-17/h5-13,16,20-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,34)(H,31,33)/p+1/t20-,21-,22-,23?/m0/s1
InChIKeyXZZKWQNXUMUSOF-FDWBJODVSA-O
MW504.05 g/mol
LogP0.86
Rot. Bonds12

About [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium

[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 59028155) has the molecular formula C26H36ClN4O4+ and a molecular weight of 504.05 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
PubChem CID59028155
Molecular FormulaC26H36ClN4O4+
Molecular Weight504.05 g/mol
Exact Mass503.24
IUPAC Name[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C
InChIInChI=1S/C26H35ClN4O4/c1-4-29-26(35)23(32)21(15-18-10-12-19(27)13-11-18)30-25(34)22(16(2)3)31-24(33)20(28)14-17-8-6-5-7-9-17/h5-13,16,20-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,34)(H,31,33)/p+1/t20-,21-,22-,23?/m0/s1
InChIKeyXZZKWQNXUMUSOF-FDWBJODVSA-O
XLogP0.86
TPSA135.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 133214509
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide
CID 143189280
(2S)-2-amino-N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 501726
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 59297631
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989600
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989535

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium (CID 59028155) is [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium is CCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The InChIKey is XZZKWQNXUMUSOF-FDWBJODVSA-O. The full InChI is InChI=1S/C26H35ClN4O4/c1-4-29-26(35)23(32)21(15-18-10-12-19(27)13-11-18)30-25(34)22(16(2)3)31-24(33)20(28)14-17-8-6-5-7-9-17/h5-13,16,20-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,34)(H,31,33)/p+1/t20-,21-,22-,23?/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?
[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 504.05 g/mol, XLogP of 0.86, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 59028155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).