(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C30H41FN4O4 — CID 146433083

IUPAC(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CC[C@@H](c2ncc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIInChI=1S/C30H41FN4O4/c1-30(2)12-10-25(39-19-30)26-24(16-21(31)17-33-26)27(29(36)37)35-14-11-23(18-35)38-15-4-3-7-22-9-8-20-6-5-13-32-28(20)34-22/h8-9,16-17,23,25,27H,3-7,10-15,18-19H2,1-2H3,(H,32,34)(H,36,37)/t23-,25+,27+/m1/s1
InChIKeyLKPHGIJCTWXAMI-NIYJGHKDSA-N
MW540.68 g/mol
LogP5.09
Rot. Bonds10

About (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433083) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146433083
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CC[C@@H](c2ncc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIInChI=1S/C30H41FN4O4/c1-30(2)12-10-25(39-19-30)26-24(16-21(31)17-33-26)27(29(36)37)35-14-11-23(18-35)38-15-4-3-7-22-9-8-20-6-5-13-32-28(20)34-22/h8-9,16-17,23,25,27H,3-7,10-15,18-19H2,1-2H3,(H,32,34)(H,36,37)/t23-,25+,27+/m1/s1
InChIKeyLKPHGIJCTWXAMI-NIYJGHKDSA-N
XLogP5.09
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433083) is (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CC[C@@H](c2ncc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1.
What is the InChIKey of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is LKPHGIJCTWXAMI-NIYJGHKDSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-30(2)12-10-25(39-19-30)26-24(16-21(31)17-33-26)27(29(36)37)35-14-11-23(18-35)38-15-4-3-7-22-9-8-20-6-5-13-32-28(20)34-22/h8-9,16-17,23,25,27H,3-7,10-15,18-19H2,1-2H3,(H,32,34)(H,36,37)/t23-,25+,27+/m1/s1.
What are the key properties of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 540.68 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]-5-fluoro-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).