(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C63H91FN10O21S — CID 45104215

IUPAC(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C63H91FN10O21S/c1-46-37-47(2)59(48(3)38-46)96(82,83)73-53(62(80)81)42-71-61(79)52-43-74(54-39-49(5-7-51(54)58(52)77)40-72-63-68-10-11-69-63)14-4-9-65-56(75)44-95-45-57(76)66-12-15-84-17-19-86-21-23-88-25-27-90-29-31-92-33-35-94-36-34-93-32-30-91-28-26-89-24-22-87-20-18-85-16-13-67-60(78)50-6-8-55(64)70-41-50/h5-8,10-11,37-39,41,43,53,73H,4,9,12-36,40,42,44-45H2,1-3H3,(H,65,75)(H,66,76)(H,67,78)(H,71,79)(H,80,81)(H2,68,69,72)/t53-/m1/s1
InChIKeyXDTZADJXKZVCAN-IONAWPRUSA-N
MW1375.53 g/mol
LogP1.21
Rot. Bonds55

About (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45104215) has the molecular formula C63H91FN10O21S and a molecular weight of 1375.53 g/mol. Its IUPAC name is (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45104215
Molecular FormulaC63H91FN10O21S
Molecular Weight1375.53 g/mol
Exact Mass1374.61
IUPAC Name(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C63H91FN10O21S/c1-46-37-47(2)59(48(3)38-46)96(82,83)73-53(62(80)81)42-71-61(79)52-43-74(54-39-49(5-7-51(54)58(52)77)40-72-63-68-10-11-69-63)14-4-9-65-56(75)44-95-45-57(76)66-12-15-84-17-19-86-21-23-88-25-27-90-29-31-92-33-35-94-36-34-93-32-30-91-28-26-89-24-22-87-20-18-85-16-13-67-60(78)50-6-8-55(64)70-41-50/h5-8,10-11,37-39,41,43,53,73H,4,9,12-36,40,42,44-45H2,1-3H3,(H,65,75)(H,66,76)(H,67,78)(H,71,79)(H,80,81)(H2,68,69,72)/t53-/m1/s1
InChIKeyXDTZADJXKZVCAN-IONAWPRUSA-N
XLogP1.21
TPSA386.23 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds55
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.53
LogP ≤ 51.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45104215) is (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is XDTZADJXKZVCAN-IONAWPRUSA-N. The full InChI is InChI=1S/C63H91FN10O21S/c1-46-37-47(2)59(48(3)38-46)96(82,83)73-53(62(80)81)42-71-61(79)52-43-74(54-39-49(5-7-51(54)58(52)77)40-72-63-68-10-11-69-63)14-4-9-65-56(75)44-95-45-57(76)66-12-15-84-17-19-86-21-23-88-25-27-90-29-31-92-33-35-94-36-34-93-32-30-91-28-26-89-24-22-87-20-18-85-16-13-67-60(78)50-6-8-55(64)70-41-50/h5-8,10-11,37-39,41,43,53,73H,4,9,12-36,40,42,44-45H2,1-3H3,(H,65,75)(H,66,76)(H,67,78)(H,71,79)(H,80,81)(H2,68,69,72)/t53-/m1/s1.
What are the key properties of (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1375.53 g/mol, XLogP of 1.21, 55 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(6-fluoropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).