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

C29H40N4O4 — CID 178155974

IUPAC(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid
SMILESCN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@H](C(=O)O)c1cccnc1C1CCOCC1
InChIInChI=1S/C29H40N4O4/c1-33(27(29(34)35)25-8-5-13-30-26(25)20-11-16-36-17-12-20)23-18-24(19-23)37-15-3-2-7-22-10-9-21-6-4-14-31-28(21)32-22/h4-6,8,13-14,20,22-24,27H,2-3,7,9-12,15-19H2,1H3,(H,31,32)(H,34,35)/t22-,23?,24?,27-/m0/s1
InChIKeyPRPXJAODJUGVRV-XTUNIFSOSA-N
MW508.66 g/mol
LogP4.57
Rot. Bonds11

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

(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid (PubChem CID 178155974) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid
PubChem CID178155974
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid
SMILESCN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@H](C(=O)O)c1cccnc1C1CCOCC1
InChIInChI=1S/C29H40N4O4/c1-33(27(29(34)35)25-8-5-13-30-26(25)20-11-16-36-17-12-20)23-18-24(19-23)37-15-3-2-7-22-10-9-21-6-4-14-31-28(21)32-22/h4-6,8,13-14,20,22-24,27H,2-3,7,9-12,15-19H2,1H3,(H,31,32)(H,34,35)/t22-,23?,24?,27-/m0/s1
InChIKeyPRPXJAODJUGVRV-XTUNIFSOSA-N
XLogP4.57
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid?
The IUPAC name of (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid (CID 178155974) is (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid.
What is the SMILES notation for (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid?
The canonical SMILES for (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid is CN(C1CC(OCCCC[C@H]2CCc3cccnc3N2)C1)[C@H](C(=O)O)c1cccnc1C1CCOCC1.
What is the InChIKey of (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid?
The InChIKey is PRPXJAODJUGVRV-XTUNIFSOSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-33(27(29(34)35)25-8-5-13-30-26(25)20-11-16-36-17-12-20)23-18-24(19-23)37-15-3-2-7-22-10-9-21-6-4-14-31-28(21)32-22/h4-6,8,13-14,20,22-24,27H,2-3,7,9-12,15-19H2,1H3,(H,31,32)(H,34,35)/t22-,23?,24?,27-/m0/s1.
What are the key properties of (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid?
(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid has a molecular weight of 508.66 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 178155974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).