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

C27H36N4O2 — CID 146433032

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

(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146433032) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146433032
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H36N4O2/c32-27(33)25(23-9-5-15-28-24(23)20-10-11-20)31-17-14-19(18-31)6-2-1-3-8-22-13-12-21-7-4-16-29-26(21)30-22/h5,9,12-13,15,19-20,25H,1-4,6-8,10-11,14,16-18H2,(H,29,30)(H,32,33)/t19-,25+/m1/s1
• InChIKey: NDMVMOPTFPJNKR-CLOONOSVSA-N
• XLogP: 4.96
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146433032) is (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cccnc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is NDMVMOPTFPJNKR-CLOONOSVSA-N. The full InChI is InChI=1S/C27H36N4O2/c32-27(33)25(23-9-5-15-28-24(23)20-10-11-20)31-17-14-19(18-31)6-2-1-3-8-22-13-12-21-7-4-16-29-26(21)30-22/h5,9,12-13,15,19-20,25H,1-4,6-8,10-11,14,16-18H2,(H,29,30)(H,32,33)/t19-,25+/m1/s1.

What are the key properties of (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

(2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 448.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).