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

C41H47N4O9P — CID 10652774

IUPAC3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
SMILESCOP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C41H47N4O9P/c1-51-55(50,54-36(27-32-13-5-2-6-14-32)40(48)52-26-12-19-31-21-23-42-24-22-31)37(28-33-15-7-3-8-16-33)44-39(47)35-20-11-25-45(35)38(46)29-43-41(49)53-30-34-17-9-4-10-18-34/h2-10,13-18,21-24,35-37H,11-12,19-20,25-30H2,1H3,(H,43,49)(H,44,47)/t35-,36-,37+,55?/m0/s1
InChIKeyATTZEDNKXKAZJE-RIEZCMHQSA-N
MW770.82 g/mol
LogP5.63
Rot. Bonds19

About 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

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 (PubChem CID 10652774) has the molecular formula C41H47N4O9P and a molecular weight of 770.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
PubChem CID10652774
Molecular FormulaC41H47N4O9P
Molecular Weight770.82 g/mol
Exact Mass770.31
IUPAC Name3-pyridin-4-ylpropyl (2S)-2-[methoxy-[(1R)-2-phenyl-1-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate
SMILESCOP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C41H47N4O9P/c1-51-55(50,54-36(27-32-13-5-2-6-14-32)40(48)52-26-12-19-31-21-23-42-24-22-31)37(28-33-15-7-3-8-16-33)44-39(47)35-20-11-25-45(35)38(46)29-43-41(49)53-30-34-17-9-4-10-18-34/h2-10,13-18,21-24,35-37H,11-12,19-20,25-30H2,1H3,(H,43,49)(H,44,47)/t35-,36-,37+,55?/m0/s1
InChIKeyATTZEDNKXKAZJE-RIEZCMHQSA-N
XLogP5.63
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 55.63
H-Bond Donors ≤ 52
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

(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
CID 67333595
CID 67333595
CID 67333591
CID 67333591
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid
CID 10075431
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COP(=O)(O[C@@H](Cc1ccccc1)C(=O)OCCCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ATTZEDNKXKAZJE-RIEZCMHQSA-N. The full InChI is InChI=1S/C41H47N4O9P/c1-51-55(50,54-36(27-32-13-5-2-6-14-32)40(48)52-26-12-19-31-21-23-42-24-22-31)37(28-33-15-7-3-8-16-33)44-39(47)35-20-11-25-45(35)38(46)29-43-41(49)53-30-34-17-9-4-10-18-34/h2-10,13-18,21-24,35-37H,11-12,19-20,25-30H2,1H3,(H,43,49)(H,44,47)/t35-,36-,37+,55?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 770.82 g/mol, XLogP of 5.63, 19 rotatable bonds, 2 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-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoate is sourced from PubChem (CID 10652774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).