3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C70H96F6N12O20 — CID 123425959

IUPAC3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NC(CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(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/C70H96F6N12O20/c1-47-19-23-79-57(41-47)77-21-5-11-63(93)85-53(67(99)87-55(45-65(95)96)49-7-3-9-51(43-49)107-69(71,72)73)13-15-59(89)81-25-29-101-33-37-105-39-35-103-31-27-83-61(91)17-18-62(92)84-28-32-104-36-40-106-38-34-102-30-26-82-60(90)16-14-54(86-64(94)12-6-22-78-58-42-48(2)20-24-80-58)68(100)88-56(46-66(97)98)50-8-4-10-52(44-50)108-70(74,75)76/h3-4,7-10,19-20,23-24,41-44,53-56H,5-6,11-18,21-22,25-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,89)(H,82,90)(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)
InChIKeyMCJOVSREBLJWPC-UHFFFAOYSA-N
MW1539.59 g/mol
LogP4.51
Rot. Bonds57

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

3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 123425959) has the molecular formula C70H96F6N12O20 and a molecular weight of 1539.59 g/mol. Its IUPAC name is 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID123425959
Molecular FormulaC70H96F6N12O20
Molecular Weight1539.59 g/mol
Exact Mass1538.68
IUPAC Name3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NC(CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(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/C70H96F6N12O20/c1-47-19-23-79-57(41-47)77-21-5-11-63(93)85-53(67(99)87-55(45-65(95)96)49-7-3-9-51(43-49)107-69(71,72)73)13-15-59(89)81-25-29-101-33-37-105-39-35-103-31-27-83-61(91)17-18-62(92)84-28-32-104-36-40-106-38-34-102-30-26-82-60(90)16-14-54(86-64(94)12-6-22-78-58-42-48(2)20-24-80-58)68(100)88-56(46-66(97)98)50-8-4-10-52(44-50)108-70(74,75)76/h3-4,7-10,19-20,23-24,41-44,53-56H,5-6,11-18,21-22,25-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,89)(H,82,90)(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)
InChIKeyMCJOVSREBLJWPC-UHFFFAOYSA-N
XLogP4.51
TPSA431.08 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds57
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.59
LogP ≤ 54.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[4-[(4-Methyl-2-pyridyl)amino]butyrylamino]acetylamino]-3-[3-(trifluoromethoxy)phenyl]propionic acid
CID 11102917
(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527772
trans-4-(3-hydroxypropyl)-22-[2-(methylamino)isonicotinoyl]-3,4,6,7,19a,20,21,22,23,23a-decahydro-1H-8,11-etheno-13,17-methenopyrido[4,3-b][1,15,4,7]dioxadiazacyclohenicosine-2,5-dione
CID 131942567
3-[[2-[5-[(4-Methylpyridin-2-yl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 9935562
Methyl 3-[[2-[5-[(4-methylpyridin-2-yl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518007
Methyl 3-[[2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518042
(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 21349533
[4-[(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 21349534
3-[4-[4-Fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 57214281
2-[[2-[4-[(4-Methylpyridin-2-yl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 57246725
3-[4-Phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 57313113
3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid
CID 69027526

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 123425959) is 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NC(CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(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-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is MCJOVSREBLJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H96F6N12O20/c1-47-19-23-79-57(41-47)77-21-5-11-63(93)85-53(67(99)87-55(45-65(95)96)49-7-3-9-51(43-49)107-69(71,72)73)13-15-59(89)81-25-29-101-33-37-105-39-35-103-31-27-83-61(91)17-18-62(92)84-28-32-104-36-40-106-38-34-102-30-26-82-60(90)16-14-54(86-64(94)12-6-22-78-58-42-48(2)20-24-80-58)68(100)88-56(46-66(97)98)50-8-4-10-52(44-50)108-70(74,75)76/h3-4,7-10,19-20,23-24,41-44,53-56H,5-6,11-18,21-22,25-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,89)(H,82,90)(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98).
What are the key properties of 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1539.59 g/mol, XLogP of 4.51, 57 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 123425959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).