N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

C22H35N3O2 — CID 40932838

IUPACN-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C22H35N3O2/c1-6-15(4)20(22(27)24-19-9-7-8-16(5)23-19)25-21(26)18-12-10-17(11-13-18)14(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,25,26)(H,23,24,27)/t15-,17?,18?,20+/m0/s1
InChIKeyLQKMDIOUWPUHDO-WVLNKYAVSA-N
MW373.54 g/mol
LogP4.32
Rot. Bonds7

About N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 40932838) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
PubChem CID40932838
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C22H35N3O2/c1-6-15(4)20(22(27)24-19-9-7-8-16(5)23-19)25-21(26)18-12-10-17(11-13-18)14(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,25,26)(H,23,24,27)/t15-,17?,18?,20+/m0/s1
InChIKeyLQKMDIOUWPUHDO-WVLNKYAVSA-N
XLogP4.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (CID 40932838) is N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is CC[C@H](C)[C@@H](NC(=O)C1CCC(C(C)C)CC1)C(=O)Nc1cccc(C)n1.
What is the InChIKey of N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is LQKMDIOUWPUHDO-WVLNKYAVSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-6-15(4)20(22(27)24-19-9-7-8-16(5)23-19)25-21(26)18-12-10-17(11-13-18)14(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,25,26)(H,23,24,27)/t15-,17?,18?,20+/m0/s1.
What are the key properties of N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 40932838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).