(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide

C28H47N6O6P — CID 70044039

IUPAC(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide
SMILESCCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1ncnn1C)OCC
InChIInChI=1S/C28H47N6O6P/c1-8-39-41(38,40-9-2)33-24(17-21-13-11-10-12-14-21)28(37)32-23(16-20(5)6)27(36)31-22(15-19(3)4)25(35)26-29-18-30-34(26)7/h10-14,18-20,22-25,35H,8-9,15-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25+/m0/s1
InChIKeyDKEJTWXDWQMZTI-OJJQZRKESA-N
MW594.69 g/mol
LogP3.29
Rot. Bonds18

About (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide (PubChem CID 70044039) has the molecular formula C28H47N6O6P and a molecular weight of 594.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide
PubChem CID70044039
Molecular FormulaC28H47N6O6P
Molecular Weight594.69 g/mol
Exact Mass594.33
IUPAC Name(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide
SMILESCCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1ncnn1C)OCC
InChIInChI=1S/C28H47N6O6P/c1-8-39-41(38,40-9-2)33-24(17-21-13-11-10-12-14-21)28(37)32-23(16-20(5)6)27(36)31-22(15-19(3)4)25(35)26-29-18-30-34(26)7/h10-14,18-20,22-25,35H,8-9,15-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25+/m0/s1
InChIKeyDKEJTWXDWQMZTI-OJJQZRKESA-N
XLogP3.29
TPSA156.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
CID 70041771
(2S)-2-[[(2S)-2-[[ethoxy(methyl)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54451073
(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 70043607
benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139806807
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethoxyphosphorylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 101157170
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
benzyl N-[(2S)-1-[[(2S)-1-bis(phenylmethoxy)phosphoryl-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10842030
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 10916375
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide (CID 70044039) is (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide is CCOP(=O)(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1ncnn1C)OCC.
What is the InChIKey of (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide?
The InChIKey is DKEJTWXDWQMZTI-OJJQZRKESA-N. The full InChI is InChI=1S/C28H47N6O6P/c1-8-39-41(38,40-9-2)33-24(17-21-13-11-10-12-14-21)28(37)32-23(16-20(5)6)27(36)31-22(15-19(3)4)25(35)26-29-18-30-34(26)7/h10-14,18-20,22-25,35H,8-9,15-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide has a molecular weight of 594.69 g/mol, XLogP of 3.29, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(diethoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 70044039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).