[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid

C25H36N3O5P — CID 10097061

IUPAC[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C25H36N3O5P/c1-18(2)16-21(27-23(34(31,32)33)15-14-19-10-6-4-7-11-19)25(30)28-22(24(29)26-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,27H,14-17H2,1-3H3,(H,26,29)(H,28,30)(H2,31,32,33)/t21-,22-,23+/m0/s1
InChIKeyLYFTYDBNWKYIJK-RJGXRXQPSA-N
MW489.55 g/mol
LogP2.60
Rot. Bonds13

About [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid

[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid (PubChem CID 10097061) has the molecular formula C25H36N3O5P and a molecular weight of 489.55 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid
PubChem CID10097061
Molecular FormulaC25H36N3O5P
Molecular Weight489.55 g/mol
Exact Mass489.24
IUPAC Name[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C25H36N3O5P/c1-18(2)16-21(27-23(34(31,32)33)15-14-19-10-6-4-7-11-19)25(30)28-22(24(29)26-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,27H,14-17H2,1-3H3,(H,26,29)(H,28,30)(H2,31,32,33)/t21-,22-,23+/m0/s1
InChIKeyLYFTYDBNWKYIJK-RJGXRXQPSA-N
XLogP2.60
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid (CID 10097061) is [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid?
The InChIKey is LYFTYDBNWKYIJK-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H36N3O5P/c1-18(2)16-21(27-23(34(31,32)33)15-14-19-10-6-4-7-11-19)25(30)28-22(24(29)26-3)17-20-12-8-5-9-13-20/h4-13,18,21-23,27H,14-17H2,1-3H3,(H,26,29)(H,28,30)(H2,31,32,33)/t21-,22-,23+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid?
[(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid has a molecular weight of 489.55 g/mol, XLogP of 2.60, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-phenylpropyl]phosphonic acid is sourced from PubChem (CID 10097061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).