N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

C₂₄H₃₃ClN₆O₅S — CID 46880456

About N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 46880456) has the molecular formula C₂₄H₃₃ClN₆O₅S and a molecular weight of 553.09 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 46880456
• Molecular Formula: C₂₄H₃₃ClN₆O₅S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.19
• IUPAC Name: N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccoc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C24H33ClN6O5S/c1-15-10-17(15)13-31(7-9-34-4)19-11-18(20(25)21(27-19)30(3)37(5,32)33)22-28-29-23(36-22)24(2,26)12-16-6-8-35-14-16/h6,8,11,14-15,17H,7,9-10,12-13,26H2,1-5H3/t15-,17+,24+/m0/s1
• InChIKey: JNKCJQNSDROUHI-KPNPRUKOSA-N
• XLogP: 3.30
• TPSA: 140.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (CID 46880456) is N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccoc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is JNKCJQNSDROUHI-KPNPRUKOSA-N. The full InChI is InChI=1S/C24H33ClN6O5S/c1-15-10-17(15)13-31(7-9-34-4)19-11-18(20(25)21(27-19)30(3)37(5,32)33)22-28-29-23(36-22)24(2,26)12-16-6-8-35-14-16/h6,8,11,14-15,17H,7,9-10,12-13,26H2,1-5H3/t15-,17+,24+/m0/s1.

What are the key properties of N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[4-[5-[(2R)-2-amino-1-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 553.09 g/mol, XLogP of 3.30, 12 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-(furan-3-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46880456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46880456 — identifiers, structure, computed properties (public domain)

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