(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid

C28H38N4O3 — CID 178156172

IUPAC(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid
SMILESCN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccnc1C1CCC1
InChIInChI=1S/C28H38N4O3/c1-32(26(28(33)34)24-11-6-14-29-25(24)19-7-4-8-19)22-17-23(18-22)35-16-3-2-10-21-13-12-20-9-5-15-30-27(20)31-21/h5-6,9,11,14-15,19,21-23,26H,2-4,7-8,10,12-13,16-18H2,1H3,(H,30,31)(H,33,34)/t21-,22?,23?,26+/m0/s1
InChIKeyISQNNUAJAOPFFF-UIFSEVMZSA-N
MW478.64 g/mol
LogP4.95
Rot. Bonds11

About (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid

(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid (PubChem CID 178156172) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid
PubChem CID178156172
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid
SMILESCN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccnc1C1CCC1
InChIInChI=1S/C28H38N4O3/c1-32(26(28(33)34)24-11-6-14-29-25(24)19-7-4-8-19)22-17-23(18-22)35-16-3-2-10-21-13-12-20-9-5-15-30-27(20)31-21/h5-6,9,11,14-15,19,21-23,26H,2-4,7-8,10,12-13,16-18H2,1H3,(H,30,31)(H,33,34)/t21-,22?,23?,26+/m0/s1
InChIKeyISQNNUAJAOPFFF-UIFSEVMZSA-N
XLogP4.95
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid?
The IUPAC name of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid (CID 178156172) is (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid is CN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccnc1C1CCC1.
What is the InChIKey of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid?
The InChIKey is ISQNNUAJAOPFFF-UIFSEVMZSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-32(26(28(33)34)24-11-6-14-29-25(24)19-7-4-8-19)22-17-23(18-22)35-16-3-2-10-21-13-12-20-9-5-15-30-27(20)31-21/h5-6,9,11,14-15,19,21-23,26H,2-4,7-8,10,12-13,16-18H2,1H3,(H,30,31)(H,33,34)/t21-,22?,23?,26+/m0/s1.
What are the key properties of (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid?
(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid has a molecular weight of 478.64 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 178156172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).