(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

C28H37N3O3 — CID 146431513

IUPAC(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37N3O3/c32-28(33)26(25-10-4-3-9-24(25)20-11-12-20)31-17-15-23(19-31)34-18-5-1-2-8-22-14-13-21-7-6-16-29-27(21)30-22/h3-4,9-10,13-14,20,23,26H,1-2,5-8,11-12,15-19H2,(H,29,30)(H,32,33)/t23-,26+/m1/s1
InChIKeyKTOXFAJNNABQTR-BVAGGSTKSA-N
MW463.62 g/mol
LogP4.95
Rot. Bonds11

About (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431513) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431513
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37N3O3/c32-28(33)26(25-10-4-3-9-24(25)20-11-12-20)31-17-15-23(19-31)34-18-5-1-2-8-22-14-13-21-7-6-16-29-27(21)30-22/h3-4,9-10,13-14,20,23,26H,1-2,5-8,11-12,15-19H2,(H,29,30)(H,32,33)/t23-,26+/m1/s1
InChIKeyKTOXFAJNNABQTR-BVAGGSTKSA-N
XLogP4.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 146431513) is (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is KTOXFAJNNABQTR-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H37N3O3/c32-28(33)26(25-10-4-3-9-24(25)20-11-12-20)31-17-15-23(19-31)34-18-5-1-2-8-22-14-13-21-7-6-16-29-27(21)30-22/h3-4,9-10,13-14,20,23,26H,1-2,5-8,11-12,15-19H2,(H,29,30)(H,32,33)/t23-,26+/m1/s1.
What are the key properties of (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 463.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).