(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C27H30N4O3 — CID 46224860

IUPAC(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H30N4O3/c32-26(22-6-2-1-3-7-22)30-24(27(33)34)18-20-9-11-23(12-10-20)31-16-13-21(14-17-31)19-29-25-8-4-5-15-28-25/h1-12,15,21,24H,13-14,16-19H2,(H,28,29)(H,30,32)(H,33,34)/t24-/m0/s1
InChIKeyRCOIQHKGPWQKGY-DEOSSOPVSA-N
MW458.56 g/mol
LogP3.84
Rot. Bonds9

About (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 46224860) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID46224860
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H30N4O3/c32-26(22-6-2-1-3-7-22)30-24(27(33)34)18-20-9-11-23(12-10-20)31-16-13-21(14-17-31)19-29-25-8-4-5-15-28-25/h1-12,15,21,24H,13-14,16-19H2,(H,28,29)(H,30,32)(H,33,34)/t24-/m0/s1
InChIKeyRCOIQHKGPWQKGY-DEOSSOPVSA-N
XLogP3.84
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 46224860) is (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is RCOIQHKGPWQKGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-26(22-6-2-1-3-7-22)30-24(27(33)34)18-20-9-11-23(12-10-20)31-16-13-21(14-17-31)19-29-25-8-4-5-15-28-25/h1-12,15,21,24H,13-14,16-19H2,(H,28,29)(H,30,32)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 46224860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).