(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate

C48H53F5N4O14 — CID 175893520

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
SMILESO=C(CCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1
InChIInChI=1S/C48H53F5N4O14/c49-37-38(50)40(52)44(41(53)39(37)51)71-36(59)17-10-19-54-45(60)42(56-47(62)69-30-33-13-6-2-7-14-33)43(57-48(63)70-31-34-15-8-3-9-16-34)46(61)55-20-22-65-24-26-67-28-27-66-25-23-64-21-18-35(58)68-29-32-11-4-1-5-12-32/h1-9,11-16,42-43H,10,17-31H2,(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t42-,43-/m1/s1
InChIKeyJHAZCPAALDYCFJ-OCQXTOTRSA-N
MW1004.96 g/mol
LogP5.09
Rot. Bonds31

About (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate

(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate (PubChem CID 175893520) has the molecular formula C48H53F5N4O14 and a molecular weight of 1004.96 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
PubChem CID175893520
Molecular FormulaC48H53F5N4O14
Molecular Weight1004.96 g/mol
Exact Mass1004.35
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
SMILESO=C(CCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1
InChIInChI=1S/C48H53F5N4O14/c49-37-38(50)40(52)44(41(53)39(37)51)71-36(59)17-10-19-54-45(60)42(56-47(62)69-30-33-13-6-2-7-14-33)43(57-48(63)70-31-34-15-8-3-9-16-34)46(61)55-20-22-65-24-26-67-28-27-66-25-23-64-21-18-35(58)68-29-32-11-4-1-5-12-32/h1-9,11-16,42-43H,10,17-31H2,(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t42-,43-/m1/s1
InChIKeyJHAZCPAALDYCFJ-OCQXTOTRSA-N
XLogP5.09
TPSA224.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.96
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
CID 172551180
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl 3-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2,2-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]propoxy]propanoate
CID 176754637
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
benzyl 5-oxo-8-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-7,7-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]octanoate
CID 146728014
1-O-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2-[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]-2-[(5-oxo-5-phenylmethoxypentyl)amino]propyl] 3-O-(2,3,4,5,6-pentafluorophenyl) propanedioate
CID 156725747
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate (CID 175893520) is (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate is O=C(CCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate?
The InChIKey is JHAZCPAALDYCFJ-OCQXTOTRSA-N. The full InChI is InChI=1S/C48H53F5N4O14/c49-37-38(50)40(52)44(41(53)39(37)51)71-36(59)17-10-19-54-45(60)42(56-47(62)69-30-33-13-6-2-7-14-33)43(57-48(63)70-31-34-15-8-3-9-16-34)46(61)55-20-22-65-24-26-67-28-27-66-25-23-64-21-18-35(58)68-29-32-11-4-1-5-12-32/h1-9,11-16,42-43H,10,17-31H2,(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t42-,43-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate has a molecular weight of 1004.96 g/mol, XLogP of 5.09, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 175893520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).