[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

C24H39N3O5P+ — CID 66594292

IUPAC[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C24H38N3O5P/c1-16(2)22(25)24(30)27-20(13-17-9-5-3-6-10-17)23(29)26-15-19(28)14-21(33(31)32)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22,28H,4,7-8,11-15,25H2,1-2H3,(H2-,26,27,29,30,31,32)/p+1/t19-,20+,21?,22+/m1/s1
InChIKeyIQZDEBDEELRLQU-PUZDIZQLSA-O
MW480.57 g/mol
LogP2.25
Rot. Bonds12

About [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 66594292) has the molecular formula C24H39N3O5P+ and a molecular weight of 480.57 g/mol. Its IUPAC name is [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
PubChem CID66594292
Molecular FormulaC24H39N3O5P+
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C24H38N3O5P/c1-16(2)22(25)24(30)27-20(13-17-9-5-3-6-10-17)23(29)26-15-19(28)14-21(33(31)32)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22,28H,4,7-8,11-15,25H2,1-2H3,(H2-,26,27,29,30,31,32)/p+1/t19-,20+,21?,22+/m1/s1
InChIKeyIQZDEBDEELRLQU-PUZDIZQLSA-O
XLogP2.25
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium with MolForge

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Related Compounds

[(3R)-4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594938
[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 69321354
[(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 172997243
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
[(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594842
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175727770
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 66594292) is [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.
What is the InChIKey of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The InChIKey is IQZDEBDEELRLQU-PUZDIZQLSA-O. The full InChI is InChI=1S/C24H38N3O5P/c1-16(2)22(25)24(30)27-20(13-17-9-5-3-6-10-17)23(29)26-15-19(28)14-21(33(31)32)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22,28H,4,7-8,11-15,25H2,1-2H3,(H2-,26,27,29,30,31,32)/p+1/t19-,20+,21?,22+/m1/s1.
What are the key properties of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 480.57 g/mol, XLogP of 2.25, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 66594292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).