3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate

C39H45N4O9P — CID 10628832

IUPAC3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
SMILESCOP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C39H45N4O9P/c1-29(42-35(44)27-41-39(47)51-28-33-17-10-5-11-18-33)37(45)43-36(26-32-15-8-4-9-16-32)53(48,49-2)52-34(25-31-13-6-3-7-14-31)38(46)50-24-12-19-30-20-22-40-23-21-30/h3-11,13-18,20-23,29,34,36H,12,19,24-28H2,1-2H3,(H,41,47)(H,42,44)(H,43,45)/t29-,34+,36-,53?/m1/s1
InChIKeyKHVOGJPORIDRPA-UMLPQBCVSA-N
MW744.78 g/mol
LogP5.14
Rot. Bonds20

About 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate

3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate (PubChem CID 10628832) has the molecular formula C39H45N4O9P and a molecular weight of 744.78 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
PubChem CID10628832
Molecular FormulaC39H45N4O9P
Molecular Weight744.78 g/mol
Exact Mass744.29
IUPAC Name3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
SMILESCOP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C39H45N4O9P/c1-29(42-35(44)27-41-39(47)51-28-33-17-10-5-11-18-33)37(45)43-36(26-32-15-8-4-9-16-32)53(48,49-2)52-34(25-31-13-6-3-7-14-31)38(46)50-24-12-19-30-20-22-40-23-21-30/h3-11,13-18,20-23,29,34,36H,12,19,24-28H2,1-2H3,(H,41,47)(H,42,44)(H,43,45)/t29-,34+,36-,53?/m1/s1
InChIKeyKHVOGJPORIDRPA-UMLPQBCVSA-N
XLogP5.14
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
CID 10652774
benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 54047894
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
pyridin-4-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 22846082
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 174760143
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
1-hydroxy-3-phenyl-1-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
CID 156623877
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate?
The IUPAC name of 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate (CID 10628832) is 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate is COP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate?
The InChIKey is KHVOGJPORIDRPA-UMLPQBCVSA-N. The full InChI is InChI=1S/C39H45N4O9P/c1-29(42-35(44)27-41-39(47)51-28-33-17-10-5-11-18-33)37(45)43-36(26-32-15-8-4-9-16-32)53(48,49-2)52-34(25-31-13-6-3-7-14-31)38(46)50-24-12-19-30-20-22-40-23-21-30/h3-11,13-18,20-23,29,34,36H,12,19,24-28H2,1-2H3,(H,41,47)(H,42,44)(H,43,45)/t29-,34+,36-,53?/m1/s1.
What are the key properties of 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate?
3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate has a molecular weight of 744.78 g/mol, XLogP of 5.14, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2R)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate is sourced from PubChem (CID 10628832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).