N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

C28H36N8O3S — CID 59028374

IUPACN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCC1CC1CN(Cc1ccn(C)n1)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H36N8O3S/c1-19-13-22(19)17-36(18-23-11-12-34(3)33-23)25-15-21(14-24(30-25)35(4)40(5,37)38)26-31-32-27(39-26)28(2,29)16-20-9-7-6-8-10-20/h6-12,14-15,19,22H,13,16-18,29H2,1-5H3/t19?,22?,28-/m1/s1
InChIKeyQKTUCCTWCCEJMV-GWCPKJKKSA-N
MW564.72 g/mol
LogP3.34
Rot. Bonds11

About N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 59028374) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID59028374
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCC1CC1CN(Cc1ccn(C)n1)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H36N8O3S/c1-19-13-22(19)17-36(18-23-11-12-34(3)33-23)25-15-21(14-24(30-25)35(4)40(5,37)38)26-31-32-27(39-26)28(2,29)16-20-9-7-6-8-10-20/h6-12,14-15,19,22H,13,16-18,29H2,1-5H3/t19?,22?,28-/m1/s1
InChIKeyQKTUCCTWCCEJMV-GWCPKJKKSA-N
XLogP3.34
TPSA136.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (CID 59028374) is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is CC1CC1CN(Cc1ccn(C)n1)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is QKTUCCTWCCEJMV-GWCPKJKKSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-19-13-22(19)17-36(18-23-11-12-34(3)33-23)25-15-21(14-24(30-25)35(4)40(5,37)38)26-31-32-27(39-26)28(2,29)16-20-9-7-6-8-10-20/h6-12,14-15,19,22H,13,16-18,29H2,1-5H3/t19?,22?,28-/m1/s1.
What are the key properties of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 564.72 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).