(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid

C31H36N6O5 — CID 58149597

IUPAC(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H36N6O5/c1-2-23-29(33-16-22(31(39)40)14-25(38)21-6-8-26-27(15-21)42-18-41-26)34-17-35-30(23)37-12-9-19(10-13-37)24-7-5-20-4-3-11-32-28(20)36-24/h5-8,15,17,19,22H,2-4,9-14,16,18H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)/t22-/m0/s1
InChIKeyBVVFQYNKVHQGHU-QFIPXVFZSA-N
MW572.67 g/mol
LogP4.29
Rot. Bonds10

About (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid

(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid (PubChem CID 58149597) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
PubChem CID58149597
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Name(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H36N6O5/c1-2-23-29(33-16-22(31(39)40)14-25(38)21-6-8-26-27(15-21)42-18-41-26)34-17-35-30(23)37-12-9-19(10-13-37)24-7-5-20-4-3-11-32-28(20)36-24/h5-8,15,17,19,22H,2-4,9-14,16,18H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)/t22-/m0/s1
InChIKeyBVVFQYNKVHQGHU-QFIPXVFZSA-N
XLogP4.29
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

3-(1,3-Benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid
CID 10322871
3-(1,3-Benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10368440
3-(1,3-Benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
CID 10411523
3-(1,3-Benzodioxol-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10457840
3-(1,3-Benzodioxol-5-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 44394933
(2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 91601643
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157391610
(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159751261
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26352467
[1-(2-Amino-6-methylpyrimidin-4-yl)piperidin-3-yl](1,3-benzodioxol-5-yl)methanone
CID 56861020
N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 92580681
[1-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone
CID 20531352

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid (CID 58149597) is (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid is CCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?
The InChIKey is BVVFQYNKVHQGHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-2-23-29(33-16-22(31(39)40)14-25(38)21-6-8-26-27(15-21)42-18-41-26)34-17-35-30(23)37-12-9-19(10-13-37)24-7-5-20-4-3-11-32-28(20)36-24/h5-8,15,17,19,22H,2-4,9-14,16,18H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)/t22-/m0/s1.
What are the key properties of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?
(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid has a molecular weight of 572.67 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 58149597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).