(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

C47H61F5N4O16 — CID 172551180

IUPAC(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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C47H61F5N4O16/c1-62-17-18-64-21-22-66-25-26-68-29-30-69-28-27-67-24-23-65-20-19-63-16-15-54-45(59)42(56-47(61)71-32-34-11-6-3-7-12-34)41(55-46(60)70-31-33-9-4-2-5-10-33)44(58)53-14-8-13-35(57)72-43-39(51)37(49)36(48)38(50)40(43)52/h2-7,9-12,41-42H,8,13-32H2,1H3,(H,53,58)(H,54,59)(H,55,60)(H,56,61)/t41-,42-/m1/s1
InChIKeyIJSMGCBPFSOQHP-NCRNUEESSA-N
MW1033.01 g/mol
LogP3.65
Rot. Bonds38

About (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

(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 (PubChem CID 172551180) has the molecular formula C47H61F5N4O16 and a molecular weight of 1033.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172551180
Molecular FormulaC47H61F5N4O16
Molecular Weight1033.01 g/mol
Exact Mass1032.40
IUPAC Name(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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C47H61F5N4O16/c1-62-17-18-64-21-22-66-25-26-68-29-30-69-28-27-67-24-23-65-20-19-63-16-15-54-45(59)42(56-47(61)71-32-34-11-6-3-7-12-34)41(55-46(60)70-31-33-9-4-2-5-10-33)44(58)53-14-8-13-35(57)72-43-39(51)37(49)36(48)38(50)40(43)52/h2-7,9-12,41-42H,8,13-32H2,1H3,(H,53,58)(H,54,59)(H,55,60)(H,56,61)/t41-,42-/m1/s1
InChIKeyIJSMGCBPFSOQHP-NCRNUEESSA-N
XLogP3.65
TPSA235.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.01
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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-[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 with MolForge

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Related Compounds

(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
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466780
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
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
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
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 N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 167536910

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is IJSMGCBPFSOQHP-NCRNUEESSA-N. The full InChI is InChI=1S/C47H61F5N4O16/c1-62-17-18-64-21-22-66-25-26-68-29-30-69-28-27-67-24-23-65-20-19-63-16-15-54-45(59)42(56-47(61)71-32-34-11-6-3-7-12-34)41(55-46(60)70-31-33-9-4-2-5-10-33)44(58)53-14-8-13-35(57)72-43-39(51)37(49)36(48)38(50)40(43)52/h2-7,9-12,41-42H,8,13-32H2,1H3,(H,53,58)(H,54,59)(H,55,60)(H,56,61)/t41-,42-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1033.01 g/mol, XLogP of 3.65, 38 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172551180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).