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

C26H33Br2ClN6O4S — CID 46881016

IUPACN-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(Br)cc3Br)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H33Br2ClN6O4S/c1-15-10-17(15)14-35(8-9-38-4)21-12-19(22(29)23(31-21)34(3)40(5,36)37)24-32-33-25(39-24)26(2,30)13-16-6-7-18(27)11-20(16)28/h6-7,11-12,15,17H,8-10,13-14,30H2,1-5H3/t15-,17+,26+/m0/s1
InChIKeyHTWYTMNPRRSIHZ-IRRNSTBUSA-N
MW720.92 g/mol
LogP5.23
Rot. Bonds12

About N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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-(2,4-dibromophenyl)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 46881016) has the molecular formula C26H33Br2ClN6O4S and a molecular weight of 720.92 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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 NameN-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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 CID46881016
Molecular FormulaC26H33Br2ClN6O4S
Molecular Weight720.92 g/mol
Exact Mass718.03
IUPAC NameN-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(Br)cc3Br)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H33Br2ClN6O4S/c1-15-10-17(15)14-35(8-9-38-4)21-12-19(22(29)23(31-21)34(3)40(5,36)37)24-32-33-25(39-24)26(2,30)13-16-6-7-18(27)11-20(16)28/h6-7,11-12,15,17H,8-10,13-14,30H2,1-5H3/t15-,17+,26+/m0/s1
InChIKeyHTWYTMNPRRSIHZ-IRRNSTBUSA-N
XLogP5.23
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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-(2,4-dibromophenyl)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 46881016) is N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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-(2,4-dibromophenyl)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-(2,4-dibromophenyl)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)Cc3ccc(Br)cc3Br)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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 HTWYTMNPRRSIHZ-IRRNSTBUSA-N. The full InChI is InChI=1S/C26H33Br2ClN6O4S/c1-15-10-17(15)14-35(8-9-38-4)21-12-19(22(29)23(31-21)34(3)40(5,36)37)24-32-33-25(39-24)26(2,30)13-16-6-7-18(27)11-20(16)28/h6-7,11-12,15,17H,8-10,13-14,30H2,1-5H3/t15-,17+,26+/m0/s1.
What are the key properties of N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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-(2,4-dibromophenyl)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 720.92 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2R)-2-amino-1-(2,4-dibromophenyl)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 46881016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).