N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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

C27H35ClN6O6S — CID 46880359

About N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 46880359) has the molecular formula C27H35ClN6O6S and a molecular weight of 607.13 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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: 46880359
• Molecular Formula: C27H35ClN6O6S
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.20
• IUPAC Name: N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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)Cc3ccc4c(c3)OCO4)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C27H35ClN6O6S/c1-16-10-18(16)14-34(8-9-37-4)22-12-19(23(28)24(30-22)33(3)41(5,35)36)25-31-32-26(40-25)27(2,29)13-17-6-7-20-21(11-17)39-15-38-20/h6-7,11-12,16,18H,8-10,13-15,29H2,1-5H3/t16-,18+,27+/m0/s1
• InChIKey: ZAIRTLMYENNEGG-NGUAWCRTSA-N
• XLogP: 3.43
• TPSA: 146.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	3.43
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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 46880359) is N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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)Cc3ccc4c(c3)OCO4)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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 ZAIRTLMYENNEGG-NGUAWCRTSA-N. The full InChI is InChI=1S/C27H35ClN6O6S/c1-16-10-18(16)14-34(8-9-37-4)22-12-19(23(28)24(30-22)33(3)41(5,35)36)25-31-32-26(40-25)27(2,29)13-17-6-7-20-21(11-17)39-15-38-20/h6-7,11-12,16,18H,8-10,13-15,29H2,1-5H3/t16-,18+,27+/m0/s1.

What are the key properties of N-[4-[5-[(2R)-2-amino-1-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 607.13 g/mol, XLogP of 3.43, 12 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-(1,3-benzodioxol-5-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 46880359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).