3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C70H96F6N16O18 — CID 123592057

IUPAC3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NC(CC2CN(CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN3CC(CC(NC(=O)CCCNc4cc(C)ccn4)C(=O)NC(CC(=O)O)c4cccc(OC(F)(F)F)c4)N=N3)N=N2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C70H96F6N16O18/c1-47-15-19-79-59(37-47)77-17-5-11-63(95)83-57(67(101)85-55(43-65(97)98)49-7-3-9-53(39-49)109-69(71,72)73)41-51-45-91(89-87-51)23-27-105-31-35-107-33-29-103-25-21-81-61(93)13-14-62(94)82-22-26-104-30-34-108-36-32-106-28-24-92-46-52(88-90-92)42-58(84-64(96)12-6-18-78-60-38-48(2)16-20-80-60)68(102)86-56(44-66(99)100)50-8-4-10-54(40-50)110-70(74,75)76/h3-4,7-10,15-16,19-20,37-40,51-52,55-58H,5-6,11-14,17-18,21-36,41-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,101)(H,86,102)(H,97,98)(H,99,100)
InChIKeyGYGUMCLUSWLOIJ-UHFFFAOYSA-N
MW1563.62 g/mol
LogP5.60
Rot. Bonds55

About 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 123592057) has the molecular formula C70H96F6N16O18 and a molecular weight of 1563.62 g/mol. Its IUPAC name is 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID123592057
Molecular FormulaC70H96F6N16O18
Molecular Weight1563.62 g/mol
Exact Mass1562.70
IUPAC Name3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NC(CC2CN(CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN3CC(CC(NC(=O)CCCNc4cc(C)ccn4)C(=O)NC(CC(=O)O)c4cccc(OC(F)(F)F)c4)N=N3)N=N2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C70H96F6N16O18/c1-47-15-19-79-59(37-47)77-17-5-11-63(95)83-57(67(101)85-55(43-65(97)98)49-7-3-9-53(39-49)109-69(71,72)73)41-51-45-91(89-87-51)23-27-105-31-35-107-33-29-103-25-21-81-61(93)13-14-62(94)82-22-26-104-30-34-108-36-32-106-28-24-92-46-52(88-90-92)42-58(84-64(96)12-6-18-78-60-38-48(2)16-20-80-60)68(102)86-56(44-66(99)100)50-8-4-10-54(40-50)110-70(74,75)76/h3-4,7-10,15-16,19-20,37-40,51-52,55-58H,5-6,11-14,17-18,21-36,41-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,101)(H,86,102)(H,97,98)(H,99,100)
InChIKeyGYGUMCLUSWLOIJ-UHFFFAOYSA-N
XLogP5.60
TPSA428.80 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds55
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.62
LogP ≤ 55.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 123592057) is 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NC(CC2CN(CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCN3CC(CC(NC(=O)CCCNc4cc(C)ccn4)C(=O)NC(CC(=O)O)c4cccc(OC(F)(F)F)c4)N=N3)N=N2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is GYGUMCLUSWLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H96F6N16O18/c1-47-15-19-79-59(37-47)77-17-5-11-63(95)83-57(67(101)85-55(43-65(97)98)49-7-3-9-53(39-49)109-69(71,72)73)41-51-45-91(89-87-51)23-27-105-31-35-107-33-29-103-25-21-81-61(93)13-14-62(94)82-22-26-104-30-34-108-36-32-106-28-24-92-46-52(88-90-92)42-58(84-64(96)12-6-18-78-60-38-48(2)16-20-80-60)68(102)86-56(44-66(99)100)50-8-4-10-54(40-50)110-70(74,75)76/h3-4,7-10,15-16,19-20,37-40,51-52,55-58H,5-6,11-14,17-18,21-36,41-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,101)(H,86,102)(H,97,98)(H,99,100).
What are the key properties of 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1563.62 g/mol, XLogP of 5.60, 55 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydrotriazol-4-yl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 123592057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).