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

C27H37ClN6O5S — CID 46880356

IUPACN-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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)Cc3ccccc3OC)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H37ClN6O5S/c1-17-13-19(17)16-34(11-12-37-4)22-14-20(23(28)24(30-22)33(3)40(6,35)36)25-31-32-26(39-25)27(2,29)15-18-9-7-8-10-21(18)38-5/h7-10,14,17,19H,11-13,15-16,29H2,1-6H3/t17-,19+,27+/m0/s1
InChIKeyJKJCZPLITAAUNY-UFLBVARNSA-N
MW593.15 g/mol
LogP3.71
Rot. Bonds13

About N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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-methoxyphenyl)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 46880356) has the molecular formula C27H37ClN6O5S and a molecular weight of 593.15 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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-methoxyphenyl)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 CID46880356
Molecular FormulaC27H37ClN6O5S
Molecular Weight593.15 g/mol
Exact Mass592.22
IUPAC NameN-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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)Cc3ccccc3OC)o2)c(Cl)c(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H37ClN6O5S/c1-17-13-19(17)16-34(11-12-37-4)22-14-20(23(28)24(30-22)33(3)40(6,35)36)25-31-32-26(39-25)27(2,29)15-18-9-7-8-10-21(18)38-5/h7-10,14,17,19H,11-13,15-16,29H2,1-6H3/t17-,19+,27+/m0/s1
InChIKeyJKJCZPLITAAUNY-UFLBVARNSA-N
XLogP3.71
TPSA136.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.15
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 46880356) is N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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)Cc3ccccc3OC)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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 JKJCZPLITAAUNY-UFLBVARNSA-N. The full InChI is InChI=1S/C27H37ClN6O5S/c1-17-13-19(17)16-34(11-12-37-4)22-14-20(23(28)24(30-22)33(3)40(6,35)36)25-31-32-26(39-25)27(2,29)15-18-9-7-8-10-21(18)38-5/h7-10,14,17,19H,11-13,15-16,29H2,1-6H3/t17-,19+,27+/m0/s1.
What are the key properties of N-[4-[5-[(2R)-2-amino-1-(2-methoxyphenyl)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-methoxyphenyl)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 593.15 g/mol, XLogP of 3.71, 13 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-(2-methoxyphenyl)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 46880356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).