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

C30H38ClN7O5S — CID 59028341

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

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 59028341) has the molecular formula C30H38ClN7O5S and a molecular weight of 644.20 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 59028341
• Molecular Formula: C30H38ClN7O5S
• Molecular Weight: 644.20 g/mol
• Exact Mass: 643.23
• IUPAC Name: N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)S(=O)(=O)c2c(C)noc2C)n1
• InChI: InChI=1S/C30H38ClN7O5S/c1-18-14-22(18)17-38(12-13-41-6)24-15-23(28-34-35-29(42-28)30(4,32)16-21-10-8-7-9-11-21)25(31)27(33-24)37(5)44(39,40)26-19(2)36-43-20(26)3/h7-11,15,18,22H,12-14,16-17,32H2,1-6H3/t18?,22?,30-/m1/s1
• InChIKey: CRLJDQITMUXLHD-BZGFOZFFSA-N
• XLogP: 4.74
• TPSA: 153.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.20
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 59028341) is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is COCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)S(=O)(=O)c2c(C)noc2C)n1.

What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is CRLJDQITMUXLHD-BZGFOZFFSA-N. The full InChI is InChI=1S/C30H38ClN7O5S/c1-18-14-22(18)17-38(12-13-41-6)24-15-23(28-34-35-29(42-28)30(4,32)16-21-10-8-7-9-11-21)25(31)27(33-24)37(5)44(39,40)26-19(2)36-43-20(26)3/h7-11,15,18,22H,12-14,16-17,32H2,1-6H3/t18?,22?,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]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 644.20 g/mol, XLogP of 4.74, 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]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 59028341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).