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

C26H34N4O3 — CID 146208804

IUPAC(2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCCC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H34N4O3/c31-25(21-7-2-1-3-8-21)29-23(26(32)33)14-17-30-16-5-6-19(18-30)10-12-22-13-11-20-9-4-15-27-24(20)28-22/h1-3,7-8,11,13,19,23H,4-6,9-10,12,14-18H2,(H,27,28)(H,29,31)(H,32,33)/t19?,23-/m0/s1
InChIKeyRUJRWMQDZLKENU-BVHINDKJSA-N
MW450.58 g/mol
LogP3.36
Rot. Bonds9

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

(2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146208804) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146208804
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCCC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H34N4O3/c31-25(21-7-2-1-3-8-21)29-23(26(32)33)14-17-30-16-5-6-19(18-30)10-12-22-13-11-20-9-4-15-27-24(20)28-22/h1-3,7-8,11,13,19,23H,4-6,9-10,12,14-18H2,(H,27,28)(H,29,31)(H,32,33)/t19?,23-/m0/s1
InChIKeyRUJRWMQDZLKENU-BVHINDKJSA-N
XLogP3.36
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146208804) is (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CCCC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is RUJRWMQDZLKENU-BVHINDKJSA-N. The full InChI is InChI=1S/C26H34N4O3/c31-25(21-7-2-1-3-8-21)29-23(26(32)33)14-17-30-16-5-6-19(18-30)10-12-22-13-11-20-9-4-15-27-24(20)28-22/h1-3,7-8,11,13,19,23H,4-6,9-10,12,14-18H2,(H,27,28)(H,29,31)(H,32,33)/t19?,23-/m0/s1.
What are the key properties of (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).