(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C24H36F2N4O4 — CID 146208944

IUPAC(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C24H36F2N4O4/c1-23(2,3)34-22(33)29-19(21(31)32)10-12-30-14-16(13-24(25,26)15-30)6-8-18-9-7-17-5-4-11-27-20(17)28-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,27,28)(H,29,33)(H,31,32)/t16?,19-/m0/s1
InChIKeyOBFAWSGDNKBPJG-CVMIBEPCSA-N
MW482.57 g/mol
LogP3.70
Rot. Bonds8

About (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 146208944) has the molecular formula C24H36F2N4O4 and a molecular weight of 482.57 g/mol. Its IUPAC name is (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID146208944
Molecular FormulaC24H36F2N4O4
Molecular Weight482.57 g/mol
Exact Mass482.27
IUPAC Name(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C24H36F2N4O4/c1-23(2,3)34-22(33)29-19(21(31)32)10-12-30-14-16(13-24(25,26)15-30)6-8-18-9-7-17-5-4-11-27-20(17)28-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,27,28)(H,29,33)(H,31,32)/t16?,19-/m0/s1
InChIKeyOBFAWSGDNKBPJG-CVMIBEPCSA-N
XLogP3.70
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 146208944) is (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is OBFAWSGDNKBPJG-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H36F2N4O4/c1-23(2,3)34-22(33)29-19(21(31)32)10-12-30-14-16(13-24(25,26)15-30)6-8-18-9-7-17-5-4-11-27-20(17)28-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,27,28)(H,29,33)(H,31,32)/t16?,19-/m0/s1.
What are the key properties of (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 482.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 146208944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).