(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C27H37N5O3 — CID 146208941

IUPAC(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccnc1
InChIInChI=1S/C27H37N5O3/c1-27(2,21-6-4-13-28-17-21)26(35)31-23(25(33)34)12-16-32-15-11-19(18-32)7-9-22-10-8-20-5-3-14-29-24(20)30-22/h4,6,8,10,13,17,19,23H,3,5,7,9,11-12,14-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t19-,23+/m1/s1
InChIKeyWFPDEBFWHOCHJB-XXBNENTESA-N
MW479.63 g/mol
LogP3.03
Rot. Bonds10

About (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208941) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208941
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccnc1
InChIInChI=1S/C27H37N5O3/c1-27(2,21-6-4-13-28-17-21)26(35)31-23(25(33)34)12-16-32-15-11-19(18-32)7-9-22-10-8-20-5-3-14-29-24(20)30-22/h4,6,8,10,13,17,19,23H,3,5,7,9,11-12,14-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t19-,23+/m1/s1
InChIKeyWFPDEBFWHOCHJB-XXBNENTESA-N
XLogP3.03
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-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 (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208941) is (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-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 (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CC(C)(C(=O)N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccnc1.
What is the InChIKey of (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is WFPDEBFWHOCHJB-XXBNENTESA-N. The full InChI is InChI=1S/C27H37N5O3/c1-27(2,21-6-4-13-28-17-21)26(35)31-23(25(33)34)12-16-32-15-11-19(18-32)7-9-22-10-8-20-5-3-14-29-24(20)30-22/h4,6,8,10,13,17,19,23H,3,5,7,9,11-12,14-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t19-,23+/m1/s1.
What are the key properties of (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-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 479.63 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-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 146208941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).