[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate

C37H49N4O8P — CID 42637857

IUPAC[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OP(=O)(O)O
InChIInChI=1S/C37H49N4O8P/c1-25(2)34(41-20-12-19-38-37(41)44)36(43)39-30(21-28-15-7-5-8-16-28)23-32(49-50(45,46)47)31(22-29-17-9-6-10-18-29)40-33(42)24-48-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47)/t30-,31-,32-,34-/m0/s1
InChIKeyCNHYGYLSWATBQY-SUGCFTRWSA-N
MW708.79 g/mol
LogP4.45
Rot. Bonds17

About [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate

[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate (PubChem CID 42637857) has the molecular formula C37H49N4O8P and a molecular weight of 708.79 g/mol. Its IUPAC name is [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate
PubChem CID42637857
Molecular FormulaC37H49N4O8P
Molecular Weight708.79 g/mol
Exact Mass708.33
IUPAC Name[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OP(=O)(O)O
InChIInChI=1S/C37H49N4O8P/c1-25(2)34(41-20-12-19-38-37(41)44)36(43)39-30(21-28-15-7-5-8-16-28)23-32(49-50(45,46)47)31(22-29-17-9-6-10-18-29)40-33(42)24-48-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47)/t30-,31-,32-,34-/m0/s1
InChIKeyCNHYGYLSWATBQY-SUGCFTRWSA-N
XLogP4.45
TPSA166.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.79
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate (CID 42637857) is [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OP(=O)(O)O.
What is the InChIKey of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate?
The InChIKey is CNHYGYLSWATBQY-SUGCFTRWSA-N. The full InChI is InChI=1S/C37H49N4O8P/c1-25(2)34(41-20-12-19-38-37(41)44)36(43)39-30(21-28-15-7-5-8-16-28)23-32(49-50(45,46)47)31(22-29-17-9-6-10-18-29)40-33(42)24-48-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47)/t30-,31-,32-,34-/m0/s1.
What are the key properties of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate?
[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate has a molecular weight of 708.79 g/mol, XLogP of 4.45, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 42637857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).