[(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]oxymethyl dihydrogen phosphate

C38H51N4O9P — CID 42637728

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]oxymethyl 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)OCOP(=O)(O)O
InChIInChI=1S/C38H51N4O9P/c1-26(2)35(42-20-12-19-39-38(42)45)37(44)40-31(21-29-15-7-5-8-16-29)23-33(50-25-51-52(46,47)48)32(22-30-17-9-6-10-18-30)41-34(43)24-49-36-27(3)13-11-14-28(36)4/h5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48)/t31-,32-,33-,35-/m0/s1
InChIKeyYNPMKIYQUHHBBF-TUCRWICHSA-N
MW738.82 g/mol
LogP4.42
Rot. Bonds19

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]oxymethyl 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]oxymethyl dihydrogen phosphate (PubChem CID 42637728) has the molecular formula C38H51N4O9P and a molecular weight of 738.82 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]oxymethyl 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]oxymethyl dihydrogen phosphate
PubChem CID42637728
Molecular FormulaC38H51N4O9P
Molecular Weight738.82 g/mol
Exact Mass738.34
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]oxymethyl 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)OCOP(=O)(O)O
InChIInChI=1S/C38H51N4O9P/c1-26(2)35(42-20-12-19-39-38(42)45)37(44)40-31(21-29-15-7-5-8-16-29)23-33(50-25-51-52(46,47)48)32(22-30-17-9-6-10-18-30)41-34(43)24-49-36-27(3)13-11-14-28(36)4/h5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48)/t31-,32-,33-,35-/m0/s1
InChIKeyYNPMKIYQUHHBBF-TUCRWICHSA-N
XLogP4.42
TPSA175.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.82
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]oxymethyl 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]oxymethyl 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]oxymethyl dihydrogen phosphate (CID 42637728) 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]oxymethyl 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]oxymethyl 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]oxymethyl 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)OCOP(=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]oxymethyl dihydrogen phosphate?
The InChIKey is YNPMKIYQUHHBBF-TUCRWICHSA-N. The full InChI is InChI=1S/C38H51N4O9P/c1-26(2)35(42-20-12-19-39-38(42)45)37(44)40-31(21-29-15-7-5-8-16-29)23-33(50-25-51-52(46,47)48)32(22-30-17-9-6-10-18-30)41-34(43)24-49-36-27(3)13-11-14-28(36)4/h5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48)/t31-,32-,33-,35-/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]oxymethyl 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]oxymethyl dihydrogen phosphate has a molecular weight of 738.82 g/mol, XLogP of 4.42, 19 rotatable bonds, 5 hydrogen bond donors, and 7 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]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 42637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).