(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide

C23H33N5O2 — CID 166752521

IUPAC(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide
SMILESC=C(/C=C\C=C/C)[C@@H]1CCN[C@@H](C(=O)N[C@@H](C)C(=O)NCc2ccc(N)nc2C)C1
InChIInChI=1S/C23H33N5O2/c1-5-6-7-8-15(2)18-11-12-25-20(13-18)23(30)28-17(4)22(29)26-14-19-9-10-21(24)27-16(19)3/h5-10,17-18,20,25H,2,11-14H2,1,3-4H3,(H2,24,27)(H,26,29)(H,28,30)/b6-5-,8-7-/t17-,18+,20+/m0/s1
InChIKeyJHSMGMHFHBLFKH-GPRCUMEWSA-N
MW411.55 g/mol
LogP2.15
Rot. Bonds8

About (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide

(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide (PubChem CID 166752521) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide
PubChem CID166752521
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide
SMILESC=C(/C=C\C=C/C)[C@@H]1CCN[C@@H](C(=O)N[C@@H](C)C(=O)NCc2ccc(N)nc2C)C1
InChIInChI=1S/C23H33N5O2/c1-5-6-7-8-15(2)18-11-12-25-20(13-18)23(30)28-17(4)22(29)26-14-19-9-10-21(24)27-16(19)3/h5-10,17-18,20,25H,2,11-14H2,1,3-4H3,(H2,24,27)(H,26,29)(H,28,30)/b6-5-,8-7-/t17-,18+,20+/m0/s1
InChIKeyJHSMGMHFHBLFKH-GPRCUMEWSA-N
XLogP2.15
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide (CID 166752521) is (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide is C=C(/C=C\C=C/C)[C@@H]1CCN[C@@H](C(=O)N[C@@H](C)C(=O)NCc2ccc(N)nc2C)C1.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide?
The InChIKey is JHSMGMHFHBLFKH-GPRCUMEWSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-5-6-7-8-15(2)18-11-12-25-20(13-18)23(30)28-17(4)22(29)26-14-19-9-10-21(24)27-16(19)3/h5-10,17-18,20,25H,2,11-14H2,1,3-4H3,(H2,24,27)(H,26,29)(H,28,30)/b6-5-,8-7-/t17-,18+,20+/m0/s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide?
(2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 166752521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).