N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide

C22H37N5O3 — CID 68529236

IUPACN-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
SMILESCC(C)N(C)[C@@H](C)C(=O)NC(C(=O)NCc1ccc(N)nc1)C(O)C1CCCCC1
InChIInChI=1S/C22H37N5O3/c1-14(2)27(4)15(3)21(29)26-19(20(28)17-8-6-5-7-9-17)22(30)25-13-16-10-11-18(23)24-12-16/h10-12,14-15,17,19-20,28H,5-9,13H2,1-4H3,(H2,23,24)(H,25,30)(H,26,29)/t15-,19?,20?/m0/s1
InChIKeyOQKIBCLBVWJPKS-VMEOHVCESA-N
MW419.57 g/mol
LogP1.43
Rot. Bonds9

About N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide

N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide (PubChem CID 68529236) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide.

Molecular Properties

Compound NameN-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
PubChem CID68529236
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC NameN-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
SMILESCC(C)N(C)[C@@H](C)C(=O)NC(C(=O)NCc1ccc(N)nc1)C(O)C1CCCCC1
InChIInChI=1S/C22H37N5O3/c1-14(2)27(4)15(3)21(29)26-19(20(28)17-8-6-5-7-9-17)22(30)25-13-16-10-11-18(23)24-12-16/h10-12,14-15,17,19-20,28H,5-9,13H2,1-4H3,(H2,23,24)(H,25,30)(H,26,29)/t15-,19?,20?/m0/s1
InChIKeyOQKIBCLBVWJPKS-VMEOHVCESA-N
XLogP1.43
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide?
The IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide (CID 68529236) is N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide.
What is the SMILES notation for N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide?
The canonical SMILES for N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide is CC(C)N(C)[C@@H](C)C(=O)NC(C(=O)NCc1ccc(N)nc1)C(O)C1CCCCC1.
What is the InChIKey of N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide?
The InChIKey is OQKIBCLBVWJPKS-VMEOHVCESA-N. The full InChI is InChI=1S/C22H37N5O3/c1-14(2)27(4)15(3)21(29)26-19(20(28)17-8-6-5-7-9-17)22(30)25-13-16-10-11-18(23)24-12-16/h10-12,14-15,17,19-20,28H,5-9,13H2,1-4H3,(H2,23,24)(H,25,30)(H,26,29)/t15-,19?,20?/m0/s1.
What are the key properties of N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide?
N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide has a molecular weight of 419.57 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 68529236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).