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

C27H37N5O4 — CID 146208929

IUPAC(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccnc1
InChIInChI=1S/C27H37N5O4/c1-27(2,20-6-4-12-28-17-20)26(35)31-23(25(33)34)10-15-32-14-9-22(18-32)36-16-11-21-8-7-19-5-3-13-29-24(19)30-21/h4,6-8,12,17,22-23H,3,5,9-11,13-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t22-,23+/m1/s1
InChIKeyJUZZIKGHTPGOTH-PKTZIBPZSA-N
MW495.62 g/mol
LogP2.41
Rot. Bonds11

About (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]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)ethoxy]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208929) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 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)ethoxy]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)ethoxy]pyrrolidin-1-yl]butanoic acid
PubChem CID146208929
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
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)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccnc1
InChIInChI=1S/C27H37N5O4/c1-27(2,20-6-4-12-28-17-20)26(35)31-23(25(33)34)10-15-32-14-9-22(18-32)36-16-11-21-8-7-19-5-3-13-29-24(19)30-21/h4,6-8,12,17,22-23H,3,5,9-11,13-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t22-,23+/m1/s1
InChIKeyJUZZIKGHTPGOTH-PKTZIBPZSA-N
XLogP2.41
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]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)ethoxy]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)ethoxy]pyrrolidin-1-yl]butanoic acid (CID 146208929) is (2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]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)ethoxy]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)ethoxy]pyrrolidin-1-yl]butanoic acid is CC(C)(C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(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)ethoxy]pyrrolidin-1-yl]butanoic acid?
The InChIKey is JUZZIKGHTPGOTH-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,20-6-4-12-28-17-20)26(35)31-23(25(33)34)10-15-32-14-9-22(18-32)36-16-11-21-8-7-19-5-3-13-29-24(19)30-21/h4,6-8,12,17,22-23H,3,5,9-11,13-16,18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t22-,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)ethoxy]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)ethoxy]pyrrolidin-1-yl]butanoic acid has a molecular weight of 495.62 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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)ethoxy]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).