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

C28H37N5O3 — CID 162650484

IUPAC(3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C28H37N5O3/c34-26(35)18-25(22-3-1-5-24(17-22)32-15-12-29-13-16-32)28(36)33-14-10-20(19-33)6-8-23-9-7-21-4-2-11-30-27(21)31-23/h1,3,5,7,9,17,20,25,29H,2,4,6,8,10-16,18-19H2,(H,30,31)(H,34,35)/t20-,25+/m1/s1
InChIKeyAVGHGSKYPBYCGD-NLFFAJNJSA-N
MW491.64 g/mol
LogP2.89
Rot. Bonds8

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

(3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162650484) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-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)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162650484
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name(3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C28H37N5O3/c34-26(35)18-25(22-3-1-5-24(17-22)32-15-12-29-13-16-32)28(36)33-14-10-20(19-33)6-8-23-9-7-21-4-2-11-30-27(21)31-23/h1,3,5,7,9,17,20,25,29H,2,4,6,8,10-16,18-19H2,(H,30,31)(H,34,35)/t20-,25+/m1/s1
InChIKeyAVGHGSKYPBYCGD-NLFFAJNJSA-N
XLogP2.89
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-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)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162650484) is (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-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)-4-oxo-3-(3-piperazin-1-ylphenyl)-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)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCNCC2)c1.
What is the InChIKey of (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is AVGHGSKYPBYCGD-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H37N5O3/c34-26(35)18-25(22-3-1-5-24(17-22)32-15-12-29-13-16-32)28(36)33-14-10-20(19-33)6-8-23-9-7-21-4-2-11-30-27(21)31-23/h1,3,5,7,9,17,20,25,29H,2,4,6,8,10-16,18-19H2,(H,30,31)(H,34,35)/t20-,25+/m1/s1.
What are the key properties of (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-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 491.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(3-piperazin-1-ylphenyl)-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 162650484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).