(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C39H49N7O4 — CID 169159254

IUPAC(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CCN(c3cccc([C@H](CC(=O)O)CN4CC[C@@H](CCc5ccc6c(n5)NCCC6)C4)c3)CC2)[C@H]1c1cccnc1
InChIInChI=1S/C39H49N7O4/c1-43-35(47)23-34(37(43)30-7-3-14-40-24-30)39(50)46-19-17-45(18-20-46)33-8-2-5-29(21-33)31(22-36(48)49)26-44-16-13-27(25-44)9-11-32-12-10-28-6-4-15-41-38(28)42-32/h2-3,5,7-8,10,12,14,21,24,27,31,34,37H,4,6,9,11,13,15-20,22-23,25-26H2,1H3,(H,41,42)(H,48,49)/t27-,31-,34+,37-/m1/s1
InChIKeyJUHCCZDGTDBARC-AJZOZYHYSA-N
MW679.87 g/mol
LogP4.22
Rot. Bonds11

About (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 169159254) has the molecular formula C39H49N7O4 and a molecular weight of 679.87 g/mol. Its IUPAC name is (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID169159254
Molecular FormulaC39H49N7O4
Molecular Weight679.87 g/mol
Exact Mass679.38
IUPAC Name(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CCN(c3cccc([C@H](CC(=O)O)CN4CC[C@@H](CCc5ccc6c(n5)NCCC6)C4)c3)CC2)[C@H]1c1cccnc1
InChIInChI=1S/C39H49N7O4/c1-43-35(47)23-34(37(43)30-7-3-14-40-24-30)39(50)46-19-17-45(18-20-46)33-8-2-5-29(21-33)31(22-36(48)49)26-44-16-13-27(25-44)9-11-32-12-10-28-6-4-15-41-38(28)42-32/h2-3,5,7-8,10,12,14,21,24,27,31,34,37H,4,6,9,11,13,15-20,22-23,25-26H2,1H3,(H,41,42)(H,48,49)/t27-,31-,34+,37-/m1/s1
InChIKeyJUHCCZDGTDBARC-AJZOZYHYSA-N
XLogP4.22
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 169159254) is (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CN1C(=O)C[C@H](C(=O)N2CCN(c3cccc([C@H](CC(=O)O)CN4CC[C@@H](CCc5ccc6c(n5)NCCC6)C4)c3)CC2)[C@H]1c1cccnc1.
What is the InChIKey of (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is JUHCCZDGTDBARC-AJZOZYHYSA-N. The full InChI is InChI=1S/C39H49N7O4/c1-43-35(47)23-34(37(43)30-7-3-14-40-24-30)39(50)46-19-17-45(18-20-46)33-8-2-5-29(21-33)31(22-36(48)49)26-44-16-13-27(25-44)9-11-32-12-10-28-6-4-15-41-38(28)42-32/h2-3,5,7-8,10,12,14,21,24,27,31,34,37H,4,6,9,11,13,15-20,22-23,25-26H2,1H3,(H,41,42)(H,48,49)/t27-,31-,34+,37-/m1/s1.
What are the key properties of (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 679.87 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]piperazin-1-yl]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 169159254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).