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

C30H40N8O4S — CID 59028364

IUPACN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide
SMILESCOCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(=O)(=O)c2cn(C)c(C)n2)n1
InChIInChI=1S/C30H40N8O4S/c1-20-14-24(20)18-38(12-13-41-6)26-16-23(15-25(33-26)37(5)43(39,40)27-19-36(4)21(2)32-27)28-34-35-29(42-28)30(3,31)17-22-10-8-7-9-11-22/h7-11,15-16,19-20,24H,12-14,17-18,31H2,1-6H3/t20?,24?,30-/m1/s1
InChIKeyUJJXOOBFZGDKEE-WPHICUJTSA-N
MW608.77 g/mol
LogP3.52
Rot. Bonds13

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

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide (PubChem CID 59028364) has the molecular formula C30H40N8O4S and a molecular weight of 608.77 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide
PubChem CID59028364
Molecular FormulaC30H40N8O4S
Molecular Weight608.77 g/mol
Exact Mass608.29
IUPAC NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide
SMILESCOCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(=O)(=O)c2cn(C)c(C)n2)n1
InChIInChI=1S/C30H40N8O4S/c1-20-14-24(20)18-38(12-13-41-6)26-16-23(15-25(33-26)37(5)43(39,40)27-19-36(4)21(2)32-27)28-34-35-29(42-28)30(3,31)17-22-10-8-7-9-11-22/h7-11,15-16,19-20,24H,12-14,17-18,31H2,1-6H3/t20?,24?,30-/m1/s1
InChIKeyUJJXOOBFZGDKEE-WPHICUJTSA-N
XLogP3.52
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide?
The IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide (CID 59028364) is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide is COCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(=O)(=O)c2cn(C)c(C)n2)n1.
What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide?
The InChIKey is UJJXOOBFZGDKEE-WPHICUJTSA-N. The full InChI is InChI=1S/C30H40N8O4S/c1-20-14-24(20)18-38(12-13-41-6)26-16-23(15-25(33-26)37(5)43(39,40)27-19-36(4)21(2)32-27)28-34-35-29(42-28)30(3,31)17-22-10-8-7-9-11-22/h7-11,15-16,19-20,24H,12-14,17-18,31H2,1-6H3/t20?,24?,30-/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-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide?
N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide has a molecular weight of 608.77 g/mol, XLogP of 3.52, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,1,2-trimethylimidazole-4-sulfonamide is sourced from PubChem (CID 59028364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).