3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C72H102F6N14O18 — CID 118531682

IUPAC3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C72H102F6N14O18/c1-49-21-31-81-59(43-49)79-29-11-19-63(95)89-55(67(101)91-57(47-65(97)98)51-13-9-15-53(45-51)109-71(73,74)75)17-3-5-25-83-61(93)23-35-105-39-41-107-37-33-87-69(103)85-27-7-8-28-86-70(104)88-34-38-108-42-40-106-36-24-62(94)84-26-6-4-18-56(90-64(96)20-12-30-80-60-44-50(2)22-32-82-60)68(102)92-58(48-66(99)100)52-14-10-16-54(46-52)110-72(76,77)78/h9-10,13-16,21-22,31-32,43-46,55-58H,3-8,11-12,17-20,23-30,33-42,47-48H2,1-2H3,(H,79,81)(H,80,82)(H,83,93)(H,84,94)(H,89,95)(H,90,96)(H,91,101)(H,92,102)(H,97,98)(H,99,100)(H2,85,87,103)(H2,86,88,104)/t55-,56-,57?,58?/m0/s1
InChIKeyBPEICVFEIYRTDP-OJOJBBRISA-N
MW1565.68 g/mol
LogP6.41
Rot. Bonds57

About 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 118531682) has the molecular formula C72H102F6N14O18 and a molecular weight of 1565.68 g/mol. Its IUPAC name is 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID118531682
Molecular FormulaC72H102F6N14O18
Molecular Weight1565.68 g/mol
Exact Mass1564.74
IUPAC Name3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C72H102F6N14O18/c1-49-21-31-81-59(43-49)79-29-11-19-63(95)89-55(67(101)91-57(47-65(97)98)51-13-9-15-53(45-51)109-71(73,74)75)17-3-5-25-83-61(93)23-35-105-39-41-107-37-33-87-69(103)85-27-7-8-28-86-70(104)88-34-38-108-42-40-106-36-24-62(94)84-26-6-4-18-56(90-64(96)20-12-30-80-60-44-50(2)22-32-82-60)68(102)92-58(48-66(99)100)52-14-10-16-54(46-52)110-72(76,77)78/h9-10,13-16,21-22,31-32,43-46,55-58H,3-8,11-12,17-20,23-30,33-42,47-48H2,1-2H3,(H,79,81)(H,80,82)(H,83,93)(H,84,94)(H,89,95)(H,90,96)(H,91,101)(H,92,102)(H,97,98)(H,99,100)(H2,85,87,103)(H2,86,88,104)/t55-,56-,57?,58?/m0/s1
InChIKeyBPEICVFEIYRTDP-OJOJBBRISA-N
XLogP6.41
TPSA436.68 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds57
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.68
LogP ≤ 56.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 118531682) is 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is BPEICVFEIYRTDP-OJOJBBRISA-N. The full InChI is InChI=1S/C72H102F6N14O18/c1-49-21-31-81-59(43-49)79-29-11-19-63(95)89-55(67(101)91-57(47-65(97)98)51-13-9-15-53(45-51)109-71(73,74)75)17-3-5-25-83-61(93)23-35-105-39-41-107-37-33-87-69(103)85-27-7-8-28-86-70(104)88-34-38-108-42-40-106-36-24-62(94)84-26-6-4-18-56(90-64(96)20-12-30-80-60-44-50(2)22-32-82-60)68(102)92-58(48-66(99)100)52-14-10-16-54(46-52)110-72(76,77)78/h9-10,13-16,21-22,31-32,43-46,55-58H,3-8,11-12,17-20,23-30,33-42,47-48H2,1-2H3,(H,79,81)(H,80,82)(H,83,93)(H,84,94)(H,89,95)(H,90,96)(H,91,101)(H,92,102)(H,97,98)(H,99,100)(H2,85,87,103)(H2,86,88,104)/t55-,56-,57?,58?/m0/s1.
What are the key properties of 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1565.68 g/mol, XLogP of 6.41, 57 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-[3-[2-[2-[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118531682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).