5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid

C40H49Cl2N5O5 — CID 178049585

IUPAC5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(-c2cc(Cl)cc(Cl)c2)cc(N2CCN(C(=O)CCCC(=O)O)CC2)c1
InChIInChI=1S/C40H49Cl2N5O5/c1-52-39(51)23-32(26-45-13-11-27(25-45)7-9-35-10-8-28-4-3-12-43-40(28)44-35)30-18-29(31-19-33(41)24-34(42)20-31)21-36(22-30)46-14-16-47(17-15-46)37(48)5-2-6-38(49)50/h8,10,18-22,24,27,32H,2-7,9,11-17,23,25-26H2,1H3,(H,43,44)(H,49,50)/t27-,32-/m1/s1
InChIKeyDUJUYXAIUZKLBY-WXGMZPBLSA-N
MW750.77 g/mol
LogP6.92
Rot. Bonds14

About 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 178049585) has the molecular formula C40H49Cl2N5O5 and a molecular weight of 750.77 g/mol. Its IUPAC name is 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID178049585
Molecular FormulaC40H49Cl2N5O5
Molecular Weight750.77 g/mol
Exact Mass749.31
IUPAC Name5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(-c2cc(Cl)cc(Cl)c2)cc(N2CCN(C(=O)CCCC(=O)O)CC2)c1
InChIInChI=1S/C40H49Cl2N5O5/c1-52-39(51)23-32(26-45-13-11-27(25-45)7-9-35-10-8-28-4-3-12-43-40(28)44-35)30-18-29(31-19-33(41)24-34(42)20-31)21-36(22-30)46-14-16-47(17-15-46)37(48)5-2-6-38(49)50/h8,10,18-22,24,27,32H,2-7,9,11-17,23,25-26H2,1H3,(H,43,44)(H,49,50)/t27-,32-/m1/s1
InChIKeyDUJUYXAIUZKLBY-WXGMZPBLSA-N
XLogP6.92
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049647
methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 171807669
methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978119
5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 171807456
butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 178049944
methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 178049787
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454081
methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454065
3-(3-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978094
(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049934
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid (CID 178049585) is 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid is COC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(-c2cc(Cl)cc(Cl)c2)cc(N2CCN(C(=O)CCCC(=O)O)CC2)c1.
What is the InChIKey of 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is DUJUYXAIUZKLBY-WXGMZPBLSA-N. The full InChI is InChI=1S/C40H49Cl2N5O5/c1-52-39(51)23-32(26-45-13-11-27(25-45)7-9-35-10-8-28-4-3-12-43-40(28)44-35)30-18-29(31-19-33(41)24-34(42)20-31)21-36(22-30)46-14-16-47(17-15-46)37(48)5-2-6-38(49)50/h8,10,18-22,24,27,32H,2-7,9,11-17,23,25-26H2,1H3,(H,43,44)(H,49,50)/t27-,32-/m1/s1.
What are the key properties of 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid?
5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 750.77 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 178049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).