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

C24H39N3O5P+ — CID 69321354

IUPAC[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC[C@@H](CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C24H38N3O5P/c1-2-18(15-26-24(30)21(25)13-17-9-5-3-6-10-17)23(29)27-16-20(28)14-22(33(31)32)19-11-7-4-8-12-19/h3,5-6,9-10,18-22,28H,2,4,7-8,11-16,25H2,1H3,(H2-,26,27,29,30,31,32)/p+1/t18-,20+,21-,22?/m0/s1
InChIKeyNCPPVBPWRIHXOL-LULQAZMYSA-O
MW480.57 g/mol
LogP2.25
Rot. Bonds13

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

[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 69321354) 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-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
PubChem CID69321354
Molecular FormulaC24H39N3O5P+
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESCC[C@@H](CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C24H38N3O5P/c1-2-18(15-26-24(30)21(25)13-17-9-5-3-6-10-17)23(29)27-16-20(28)14-22(33(31)32)19-11-7-4-8-12-19/h3,5-6,9-10,18-22,28H,2,4,7-8,11-16,25H2,1H3,(H2-,26,27,29,30,31,32)/p+1/t18-,20+,21-,22?/m0/s1
InChIKeyNCPPVBPWRIHXOL-LULQAZMYSA-O
XLogP2.25
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
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'}

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Related Compounds

[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
CID 66594292
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
2-amino-N-(2-cyclopropyl-2-hydroxyethyl)-3-phenylpropanamide
CID 63297211
(2R)-2-amino-N-(2-hydroxypentyl)-3-phenylpropanamide
CID 103796801
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
2-amino-N-(2-methylbutyl)-3-phenylpropanamide
CID 55108121
2-amino-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 43500101
2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
CID 65223842
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 69321354) is [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CC[C@@H](CNC(=O)[C@@H](N)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-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The InChIKey is NCPPVBPWRIHXOL-LULQAZMYSA-O. The full InChI is InChI=1S/C24H38N3O5P/c1-2-18(15-26-24(30)21(25)13-17-9-5-3-6-10-17)23(29)27-16-20(28)14-22(33(31)32)19-11-7-4-8-12-19/h3,5-6,9-10,18-22,28H,2,4,7-8,11-16,25H2,1H3,(H2-,26,27,29,30,31,32)/p+1/t18-,20+,21-,22?/m0/s1.
What are the key properties of [(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
[(3R)-4-[[(2S)-2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 480.57 g/mol, XLogP of 2.25, 13 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-phenylpropanoyl]amino]methyl]butanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 69321354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).