(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide

C23H31N5O2 — CID 166752536

IUPAC(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CC(Cc2ccccc2)CCN1
InChIInChI=1S/C23H31N5O2/c1-15-19(8-9-21(24)27-15)14-26-22(29)16(2)28-23(30)20-13-18(10-11-25-20)12-17-6-4-3-5-7-17/h3-9,16,18,20,25H,10-14H2,1-2H3,(H2,24,27)(H,26,29)(H,28,30)/t16-,18?,20-/m0/s1
InChIKeyALFTVXANYQRMPI-RUFIAJSPSA-N
MW409.53 g/mol
LogP1.70
Rot. Bonds7

About (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide (PubChem CID 166752536) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
PubChem CID166752536
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CC(Cc2ccccc2)CCN1
InChIInChI=1S/C23H31N5O2/c1-15-19(8-9-21(24)27-15)14-26-22(29)16(2)28-23(30)20-13-18(10-11-25-20)12-17-6-4-3-5-7-17/h3-9,16,18,20,25H,10-14H2,1-2H3,(H2,24,27)(H,26,29)(H,28,30)/t16-,18?,20-/m0/s1
InChIKeyALFTVXANYQRMPI-RUFIAJSPSA-N
XLogP1.70
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide (CID 166752536) is (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CC(Cc2ccccc2)CCN1.
What is the InChIKey of (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide?
The InChIKey is ALFTVXANYQRMPI-RUFIAJSPSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15-19(8-9-21(24)27-15)14-26-22(29)16(2)28-23(30)20-13-18(10-11-25-20)12-17-6-4-3-5-7-17/h3-9,16,18,20,25H,10-14H2,1-2H3,(H2,24,27)(H,26,29)(H,28,30)/t16-,18?,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide is sourced from PubChem (CID 166752536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).